Molecule SMILES: CC12OC3C1C2C3C=O
Rotational constants A, B, C (GHz): 4.57519, 1.1984, 1.13701
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1101.669
Zero-point vibrational energy (Hartree): 0.134351
Internal energy at 0 K (Hartree): -421.768604
Internal energy at 298.15 K (Hartree): -421.760766
Enthalpy at 298.15 K (Hartree): -421.759822
Free energy at 298.15 K (Hartree): -421.801025
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1700.4602837221
Atomization energy at 298.15 K (kcal/mol): -1710.651657391
Atomization enthalpy at 298.15 K (kcal/mol): -1720.134573399
Atomization free energy at 298.15 K (kcal/mol): -1584.6647929341