Molecule SMILES: N=C1OCC2C1C1CN21
Rotational constants A, B, C (GHz): 2.97442, 1.76603, 1.43027
Dipole moment mu (Debye): 1.6606
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 933.5242
Zero-point vibrational energy (Hartree): 0.138973
Internal energy at 0 K (Hartree): -417.96974
Internal energy at 298.15 K (Hartree): -417.962977
Enthalpy at 298.15 K (Hartree): -417.962033
Free energy at 298.15 K (Hartree): -418.000925
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1665.799824107
Atomization energy at 298.15 K (kcal/mol): -1676.665142442
Atomization enthalpy at 298.15 K (kcal/mol): -1686.14805845
Atomization free energy at 298.15 K (kcal/mol): -1548.868542029