Molecule SMILES: CCC1(C=O)C(C)C1O
Rotational constants A, B, C (GHz): 2.06844, 1.32516, 1.09653
Dipole moment mu (Debye): 4.0577
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1248.9021
Zero-point vibrational energy (Hartree): 0.179613
Internal energy at 0 K (Hartree): -424.227439
Internal energy at 298.15 K (Hartree): -424.216995
Enthalpy at 298.15 K (Hartree): -424.216051
Free energy at 298.15 K (Hartree): -424.262491
Heat capacity at 298.15 K (cal/mol K): 37.981
Atomization energy at 0 K (kcal/mol): -1987.6981359091
Atomization energy at 298.15 K (kcal/mol): -1999.8084321
Atomization enthalpy at 298.15 K (kcal/mol): -2011.663332128
Atomization free energy at 298.15 K (kcal/mol): -1846.811697756