Molecule SMILES: CC1OCCC1C=O
Rotational constants A, B, C (GHz): 3.02174, 1.81004, 1.26739
Dipole moment mu (Debye): 2.3749
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 975.3223
Zero-point vibrational energy (Hartree): 0.153497
Internal energy at 0 K (Hartree): -384.958762
Internal energy at 298.15 K (Hartree): -384.950589
Enthalpy at 298.15 K (Hartree): -384.949645
Free energy at 298.15 K (Hartree): -384.992448
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1723.291571178
Atomization energy at 298.15 K (kcal/mol): -1734.160654567
Atomization enthalpy at 298.15 K (kcal/mol): -1744.237194089
Atomization free energy at 298.15 K (kcal/mol): -1604.046035908