Molecule SMILES: COC(=O)C(C)CO
Rotational constants A, B, C (GHz): 4.43514, 1.12149, 0.98046
Dipole moment mu (Debye): 0.3898
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1213.3705
Zero-point vibrational energy (Hartree): 0.151289
Internal energy at 0 K (Hartree): -422.108039
Internal energy at 298.15 K (Hartree): -422.098183
Enthalpy at 298.15 K (Hartree): -422.097238
Free energy at 298.15 K (Hartree): -422.143467
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1680.2883794081
Atomization energy at 298.15 K (kcal/mol): -1690.100737641
Atomization enthalpy at 298.15 K (kcal/mol): -1700.176649654
Atomization free energy at 298.15 K (kcal/mol): -1561.879941144