Molecule SMILES: COCC1(O)CC1(C)O
Rotational constants A, B, C (GHz): 3.17701, 0.95846, 0.84851
Dipole moment mu (Debye): 2.8467
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1449.5601
Zero-point vibrational energy (Hartree): 0.178593
Internal energy at 0 K (Hartree): -461.333227
Internal energy at 298.15 K (Hartree): -461.322597
Enthalpy at 298.15 K (Hartree): -461.321653
Free energy at 298.15 K (Hartree): -461.368642
Heat capacity at 298.15 K (cal/mol K): 39.133
Atomization energy at 0 K (kcal/mol): -1917.4052052381
Atomization energy at 298.15 K (kcal/mol): -1929.398157246
Atomization enthalpy at 298.15 K (kcal/mol): -1941.253057274
Atomization free energy at 298.15 K (kcal/mol): -1776.4905291801