Molecule SMILES: CC1C(=O)CCC1(C)O
Rotational constants A, B, C (GHz): 2.26132, 1.52294, 1.15457
Dipole moment mu (Debye): 3.2579
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1153.3614
Zero-point vibrational energy (Hartree): 0.180599
Internal energy at 0 K (Hartree): -424.270536
Internal energy at 298.15 K (Hartree): -424.260915
Enthalpy at 298.15 K (Hartree): -424.259971
Free energy at 298.15 K (Hartree): -424.304478
Heat capacity at 298.15 K (cal/mol K): 36.823
Atomization energy at 0 K (kcal/mol): -2014.7418912821
Atomization energy at 298.15 K (kcal/mol): -2027.36862738
Atomization enthalpy at 298.15 K (kcal/mol): -2039.223527408
Atomization free energy at 298.15 K (kcal/mol): -1873.158918139