Molecule SMILES: N=C1OCC=C1C1CN1
Rotational constants A, B, C (GHz): 3.39448, 1.33934, 1.03734
Dipole moment mu (Debye): 3.5554
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1137.1527
Zero-point vibrational energy (Hartree): 0.138497
Internal energy at 0 K (Hartree): -418.006481
Internal energy at 298.15 K (Hartree): -417.998917
Enthalpy at 298.15 K (Hartree): -417.997972
Free energy at 298.15 K (Hartree): -418.038792
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1688.855132276
Atomization energy at 298.15 K (kcal/mol): -1699.217815902
Atomization enthalpy at 298.15 K (kcal/mol): -1708.700104401
Atomization free energy at 298.15 K (kcal/mol): -1572.630425332