Molecule SMILES: CC1CCC1(O)CC=O
Rotational constants A, B, C (GHz): 2.98993, 1.12057, 1.02846
Dipole moment mu (Debye): 2.595
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1273.1166
Zero-point vibrational energy (Hartree): 0.180197
Internal energy at 0 K (Hartree): -424.234747
Internal energy at 298.15 K (Hartree): -424.225135
Enthalpy at 298.15 K (Hartree): -424.224191
Free energy at 298.15 K (Hartree): -424.269122
Heat capacity at 298.15 K (cal/mol K): 36.075
Atomization energy at 0 K (kcal/mol): -1992.2839716811
Atomization energy at 298.15 K (kcal/mol): -2004.9163553601
Atomization enthalpy at 298.15 K (kcal/mol): -2016.7712553881
Atomization free energy at 298.15 K (kcal/mol): -1850.972709935