Molecule SMILES: N=COC1CNC1C#C
Rotational constants A, B, C (GHz): 2.2185, 1.42702, 0.94501
Dipole moment mu (Debye): 4.231
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1230.5629
Zero-point vibrational energy (Hartree): 0.134689
Internal energy at 0 K (Hartree): -417.931995
Internal energy at 298.15 K (Hartree): -417.922941
Enthalpy at 298.15 K (Hartree): -417.921997
Free energy at 298.15 K (Hartree): -417.966674
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1642.114496902
Atomization energy at 298.15 K (kcal/mol): -1651.542192118
Atomization enthalpy at 298.15 K (kcal/mol): -1661.025108126
Atomization free energy at 298.15 K (kcal/mol): -1527.37573127