Molecule SMILES: O=CNC1COC1C#C
Rotational constants A, B, C (GHz): 2.61653, 1.16895, 0.89458
Dipole moment mu (Debye): 2.8204
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1268.4144
Zero-point vibrational energy (Hartree): 0.123087
Internal energy at 0 K (Hartree): -437.847902
Internal energy at 298.15 K (Hartree): -437.839077
Enthalpy at 298.15 K (Hartree): -437.838133
Free energy at 298.15 K (Hartree): -437.882612
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1601.61632106
Atomization energy at 298.15 K (kcal/mol): -1610.299163093
Atomization enthalpy at 298.15 K (kcal/mol): -1619.189083096
Atomization free energy at 298.15 K (kcal/mol): -1493.63457234