Molecule SMILES: Cc1c(occ1C=O)C
Rotational constants A, B, C (GHz): 3.17827, 1.20936, 0.88566
Dipole moment mu (Debye): 3.7161
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1275.2513
Zero-point vibrational energy (Hartree): 0.13458
Internal energy at 0 K (Hartree): -421.882728
Internal energy at 298.15 K (Hartree): -421.873674
Enthalpy at 298.15 K (Hartree): -421.87273
Free energy at 298.15 K (Hartree): -421.916771
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1772.0741208381
Atomization energy at 298.15 K (kcal/mol): -1781.5024435631
Atomization enthalpy at 298.15 K (kcal/mol): -1790.985359571
Atomization free energy at 298.15 K (kcal/mol): -1657.2964496481