Molecule SMILES: CC1CCC1OC=O
Rotational constants A, B, C (GHz): 4.22734, 1.21576, 1.04183
Dipole moment mu (Debye): 3.9395
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1145.8923
Zero-point vibrational energy (Hartree): 0.152842
Internal energy at 0 K (Hartree): -384.957663
Internal energy at 298.15 K (Hartree): -384.949269
Enthalpy at 298.15 K (Hartree): -384.948325
Free energy at 298.15 K (Hartree): -384.991406
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1722.6019387871
Atomization energy at 298.15 K (kcal/mol): -1733.3323426871
Atomization enthalpy at 298.15 K (kcal/mol): -1743.408882209
Atomization free energy at 298.15 K (kcal/mol): -1603.39217153