Molecule SMILES: C1CC1(CCCO)C=O
Rotational constants A, B, C (GHz): 2.69277, 0.84016, 0.71399
Dipole moment mu (Debye): 3.108
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1631.1955
Zero-point vibrational energy (Hartree): 0.180421
Internal energy at 0 K (Hartree): -424.223863
Internal energy at 298.15 K (Hartree): -424.21366
Enthalpy at 298.15 K (Hartree): -424.212716
Free energy at 298.15 K (Hartree): -424.259799
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -1985.4541637251
Atomization energy at 298.15 K (kcal/mol): -1997.715689585
Atomization enthalpy at 298.15 K (kcal/mol): -2009.570589613
Atomization free energy at 298.15 K (kcal/mol): -1845.122443528