Molecule SMILES: COC1(CO)CC1O
Rotational constants A, B, C (GHz): 2.89808, 1.72572, 1.28775
Dipole moment mu (Debye): 1.3101
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 983.6735
Zero-point vibrational energy (Hartree): 0.151367
Internal energy at 0 K (Hartree): -422.032788
Internal energy at 298.15 K (Hartree): -422.023641
Enthalpy at 298.15 K (Hartree): -422.022697
Free energy at 298.15 K (Hartree): -422.066369
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1633.067699649
Atomization energy at 298.15 K (kcal/mol): -1643.3249617631
Atomization enthalpy at 298.15 K (kcal/mol): -1653.401501285
Atomization free energy at 298.15 K (kcal/mol): -1513.5002522621