Molecule SMILES: C1CC1OCCOC=O
Rotational constants A, B, C (GHz): 2.51057, 0.98625, 0.78692
Dipole moment mu (Debye): 4.3914
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1474.1365
Zero-point vibrational energy (Hartree): 0.157242
Internal energy at 0 K (Hartree): -460.155459
Internal energy at 298.15 K (Hartree): -460.145946
Enthalpy at 298.15 K (Hartree): -460.145002
Free energy at 298.15 K (Hartree): -460.191692
Heat capacity at 298.15 K (cal/mol K): 33.317
Atomization energy at 0 K (kcal/mol): -1806.1968052401
Atomization energy at 298.15 K (kcal/mol): -1817.113579313
Atomization enthalpy at 298.15 K (kcal/mol): -1827.782487331
Atomization free energy at 298.15 K (kcal/mol): -1679.1663933161