Molecule SMILES: CC1CCC1(O)C(C)=O
Rotational constants A, B, C (GHz): 2.35234, 1.4205, 1.1681
Dipole moment mu (Debye): 2.7803
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1181.0359
Zero-point vibrational energy (Hartree): 0.179614
Internal energy at 0 K (Hartree): -424.242018
Internal energy at 298.15 K (Hartree): -424.231962
Enthalpy at 298.15 K (Hartree): -424.231018
Free energy at 298.15 K (Hartree): -424.277076
Heat capacity at 298.15 K (cal/mol K): 37.444
Atomization energy at 0 K (kcal/mol): -1996.84658962
Atomization energy at 298.15 K (kcal/mol): -2009.2003593031
Atomization enthalpy at 298.15 K (kcal/mol): -2021.055259331
Atomization free energy at 298.15 K (kcal/mol): -1855.9639165211