Molecule SMILES: CC#CC1CN=C(N)O1
Rotational constants A, B, C (GHz): 3.81634, 0.85201, 0.77602
Dipole moment mu (Debye): 2.1439
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1512.4435
Zero-point vibrational energy (Hartree): 0.136024
Internal energy at 0 K (Hartree): -418.00736
Internal energy at 298.15 K (Hartree): -417.997963
Enthalpy at 298.15 K (Hartree): -417.997019
Free energy at 298.15 K (Hartree): -418.044389
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1689.4067126871
Atomization energy at 298.15 K (kcal/mol): -1698.6191723161
Atomization enthalpy at 298.15 K (kcal/mol): -1708.1020883241
Atomization free energy at 298.15 K (kcal/mol): -1576.1425932051