Molecule SMILES: CC1CCC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.24754, 1.38731, 1.15019
Dipole moment mu (Debye): 2.7504
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1163.3714
Zero-point vibrational energy (Hartree): 0.15838
Internal energy at 0 K (Hartree): -423.075873
Internal energy at 298.15 K (Hartree): -423.06689
Enthalpy at 298.15 K (Hartree): -423.065945
Free energy at 298.15 K (Hartree): -423.11044
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1892.9317267291
Atomization energy at 298.15 K (kcal/mol): -1904.1817080811
Atomization enthalpy at 298.15 K (kcal/mol): -1914.84998859
Atomization free energy at 298.15 K (kcal/mol): -1765.1119084831