Molecule SMILES: C1C(=NO)CN1CC#N
Rotational constants A, B, C (GHz): 6.78146, 0.72211, 0.66862
Dipole moment mu (Debye): 3.9573
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1570.9089
Zero-point vibrational energy (Hartree): 0.122965
Internal energy at 0 K (Hartree): -433.998016
Internal energy at 298.15 K (Hartree): -433.989182
Enthalpy at 298.15 K (Hartree): -433.988238
Free energy at 298.15 K (Hartree): -434.032362
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1534.939097247
Atomization energy at 298.15 K (kcal/mol): -1543.61566419
Atomization enthalpy at 298.15 K (kcal/mol): -1552.505584193
Atomization free energy at 298.15 K (kcal/mol): -1426.368745085