Molecule SMILES: O=CCC1CC1OC=O
Rotational constants A, B, C (GHz): 3.05216, 0.797, 0.67142
Dipole moment mu (Debye): 3.8503
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1598.7801
Zero-point vibrational energy (Hartree): 0.132828
Internal energy at 0 K (Hartree): -458.971548
Internal energy at 298.15 K (Hartree): -458.962102
Enthalpy at 298.15 K (Hartree): -458.961158
Free energy at 298.15 K (Hartree): -459.008283
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1691.1336174551
Atomization energy at 298.15 K (kcal/mol): -1700.3153291431
Atomization enthalpy at 298.15 K (kcal/mol): -1709.7982451511
Atomization free energy at 298.15 K (kcal/mol): -1577.7891768211