Molecule SMILES: CCC(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.42639, 1.56362, 1.03356
Dipole moment mu (Debye): 3.0779
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1177.6921
Zero-point vibrational energy (Hartree): 0.173683
Internal energy at 0 K (Hartree): -386.155156
Internal energy at 298.15 K (Hartree): -386.145058
Enthalpy at 298.15 K (Hartree): -386.144114
Free energy at 298.15 K (Hartree): -386.190493
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -1846.18795381
Atomization energy at 298.15 K (kcal/mol): -1857.6261878621
Atomization enthalpy at 298.15 K (kcal/mol): -1868.888719394
Atomization free energy at 298.15 K (kcal/mol): -1714.607474127