Molecule SMILES: OC1C(=N)N2CC12C#C
Rotational constants A, B, C (GHz): 2.99206, 1.33225, 1.12084
Dipole moment mu (Debye): 4.0766
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1091.8707
Zero-point vibrational energy (Hartree): 0.110958
Internal energy at 0 K (Hartree): -416.719506
Internal energy at 298.15 K (Hartree): -416.711169
Enthalpy at 298.15 K (Hartree): -416.710224
Free energy at 298.15 K (Hartree): -416.75234
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1509.118356915
Atomization energy at 298.15 K (kcal/mol): -1517.218870596
Atomization enthalpy at 298.15 K (kcal/mol): -1525.515167085
Atomization free energy at 298.15 K (kcal/mol): -1406.5927989501