Molecule SMILES: CCC1(C)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.22762, 1.24191, 1.16101
Dipole moment mu (Debye): 2.2799
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1233.1959
Zero-point vibrational energy (Hartree): 0.179591
Internal energy at 0 K (Hartree): -424.238777
Internal energy at 298.15 K (Hartree): -424.228626
Enthalpy at 298.15 K (Hartree): -424.227682
Free energy at 298.15 K (Hartree): -424.273511
Heat capacity at 298.15 K (cal/mol K): 37.61
Atomization energy at 0 K (kcal/mol): -1994.8128329511
Atomization energy at 298.15 K (kcal/mol): -2007.1069892791
Atomization enthalpy at 298.15 K (kcal/mol): -2018.9618893071
Atomization free energy at 298.15 K (kcal/mol): -1853.7268469361