Molecule SMILES: CC1OC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.84633, 1.62467, 1.12951
Dipole moment mu (Debye): 2.6727
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1081.8306
Zero-point vibrational energy (Hartree): 0.147899
Internal energy at 0 K (Hartree): -439.075093
Internal energy at 298.15 K (Hartree): -439.067124
Enthalpy at 298.15 K (Hartree): -439.066179
Free energy at 298.15 K (Hartree): -439.107653
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1743.8380983651
Atomization energy at 298.15 K (kcal/mol): -1754.8351935901
Atomization enthalpy at 298.15 K (kcal/mol): -1764.910478094
Atomization free energy at 298.15 K (kcal/mol): -1621.1362435231