Molecule SMILES: OCCC1CC1CC=O
Rotational constants A, B, C (GHz): 4.15736, 0.59058, 0.54926
Dipole moment mu (Debye): 3.9318
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1985.8401
Zero-point vibrational energy (Hartree): 0.180246
Internal energy at 0 K (Hartree): -424.214706
Internal energy at 298.15 K (Hartree): -424.204294
Enthalpy at 298.15 K (Hartree): -424.20335
Free energy at 298.15 K (Hartree): -424.251776
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -1979.708063812
Atomization energy at 298.15 K (kcal/mol): -1991.838440291
Atomization enthalpy at 298.15 K (kcal/mol): -2003.693340319
Atomization free energy at 298.15 K (kcal/mol): -1840.087938821