Molecule SMILES: N=C1OCC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.24034, 1.00184, 0.86487
Dipole moment mu (Debye): 2.9307
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1315.5609
Zero-point vibrational energy (Hartree): 0.137833
Internal energy at 0 K (Hartree): -418.001256
Internal energy at 298.15 K (Hartree): -417.99342
Enthalpy at 298.15 K (Hartree): -417.992475
Free energy at 298.15 K (Hartree): -418.034698
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1685.5763977511
Atomization energy at 298.15 K (kcal/mol): -1695.768398929
Atomization enthalpy at 298.15 K (kcal/mol): -1705.250687428
Atomization free energy at 298.15 K (kcal/mol): -1570.061403486