Molecule SMILES: CC12CC3C1OC2C3=O
Rotational constants A, B, C (GHz): 3.02951, 1.6635, 1.49167
Dipole moment mu (Debye): 3.5902
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 941.7845
Zero-point vibrational energy (Hartree): 0.136483
Internal energy at 0 K (Hartree): -421.797176
Internal energy at 298.15 K (Hartree): -421.790108
Enthalpy at 298.15 K (Hartree): -421.789164
Free energy at 298.15 K (Hartree): -421.82836
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1718.38947087
Atomization energy at 298.15 K (kcal/mol): -1729.064026469
Atomization enthalpy at 298.15 K (kcal/mol): -1738.5469424771
Atomization free energy at 298.15 K (kcal/mol): -1601.817751449