Molecule SMILES: CC1CC11C2OC1C2=O
Rotational constants A, B, C (GHz): 3.64615, 1.22187, 1.09516
Dipole moment mu (Debye): 3.2696
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1137.845
Zero-point vibrational energy (Hartree): 0.134081
Internal energy at 0 K (Hartree): -421.743626
Internal energy at 298.15 K (Hartree): -421.735583
Enthalpy at 298.15 K (Hartree): -421.734639
Free energy at 298.15 K (Hartree): -421.776245
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -1684.7863639201
Atomization energy at 298.15 K (kcal/mol): -1694.8490982441
Atomization enthalpy at 298.15 K (kcal/mol): -1704.3320142521
Atomization free energy at 298.15 K (kcal/mol): -1569.1151199141