Molecule SMILES: COCC1(CO)CN1C
Rotational constants A, B, C (GHz): 1.91067, 1.4187, 0.99558
Dipole moment mu (Debye): 3.2884
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1311.3793
Zero-point vibrational energy (Hartree): 0.191705
Internal energy at 0 K (Hartree): -441.432078
Internal energy at 298.15 K (Hartree): -441.421356
Enthalpy at 298.15 K (Hartree): -441.420412
Free energy at 298.15 K (Hartree): -441.468143
Heat capacity at 298.15 K (cal/mol K): 38.322
Atomization energy at 0 K (kcal/mol): -1967.1641589021
Atomization energy at 298.15 K (kcal/mol): -1979.987932826
Atomization enthalpy at 298.15 K (kcal/mol): -1992.435828859
Atomization free energy at 298.15 K (kcal/mol): -1819.919799561