Molecule SMILES: N=C1OCC=CC2CN12
Rotational constants A, B, C (GHz): 2.26895, 2.16819, 1.29658
Dipole moment mu (Debye): 3.2554
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 977.8195
Zero-point vibrational energy (Hartree): 0.138014
Internal energy at 0 K (Hartree): -417.985059
Internal energy at 298.15 K (Hartree): -417.977735
Enthalpy at 298.15 K (Hartree): -417.976791
Free energy at 298.15 K (Hartree): -418.016808
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1675.412634478
Atomization energy at 298.15 K (kcal/mol): -1685.925920264
Atomization enthalpy at 298.15 K (kcal/mol): -1695.408836272
Atomization free energy at 298.15 K (kcal/mol): -1558.835267476