Molecule SMILES: COC(C)C(=O)C(C)O
Rotational constants A, B, C (GHz): 2.35142, 1.16754, 0.86011
Dipole moment mu (Debye): 3.7053
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1404.5463
Zero-point vibrational energy (Hartree): 0.178292
Internal energy at 0 K (Hartree): -461.372823
Internal energy at 298.15 K (Hartree): -461.361778
Enthalpy at 298.15 K (Hartree): -461.360834
Free energy at 298.15 K (Hartree): -461.409584
Heat capacity at 298.15 K (cal/mol K): 38.998
Atomization energy at 0 K (kcal/mol): -1942.2520516021
Atomization energy at 298.15 K (kcal/mol): -1953.984587375
Atomization enthalpy at 298.15 K (kcal/mol): -1965.839487403
Atomization free energy at 298.15 K (kcal/mol): -1802.1820026581