Molecule SMILES: c1coc(n1)COC=O
Rotational constants A, B, C (GHz): 4.2451, 0.90874, 0.86357
Dipole moment mu (Debye): 4.0826
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1311.9841
Zero-point vibrational energy (Hartree): 0.101167
Internal energy at 0 K (Hartree): -473.866583
Internal energy at 298.15 K (Hartree): -473.858691
Enthalpy at 298.15 K (Hartree): -473.857747
Free energy at 298.15 K (Hartree): -473.901303
Heat capacity at 298.15 K (cal/mol K): 26.836
Atomization energy at 0 K (kcal/mol): -1477.00558384
Atomization energy at 298.15 K (kcal/mol): -1484.496158773
Atomization enthalpy at 298.15 K (kcal/mol): -1492.200086766
Atomization free energy at 298.15 K (kcal/mol): -1382.1450483101