Molecule SMILES: COCC1NC1COC
Rotational constants A, B, C (GHz): 4.06775, 0.61352, 0.56362
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 2026.3332
Zero-point vibrational energy (Hartree): 0.192064
Internal energy at 0 K (Hartree): -441.426928
Internal energy at 298.15 K (Hartree): -441.416165
Enthalpy at 298.15 K (Hartree): -441.415221
Free energy at 298.15 K (Hartree): -441.464115
Heat capacity at 298.15 K (cal/mol K): 37.021
Atomization energy at 0 K (kcal/mol): -1963.932487552
Atomization energy at 298.15 K (kcal/mol): -1976.730533607
Atomization enthalpy at 298.15 K (kcal/mol): -1989.17842964
Atomization free energy at 298.15 K (kcal/mol): -1817.392193309