Molecule SMILES: CCN1CC(=NO)C1C
Rotational constants A, B, C (GHz): 2.68983, 1.01057, 0.77665
Dipole moment mu (Debye): 0.8077
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1511.2781
Zero-point vibrational energy (Hartree): 0.180065
Internal energy at 0 K (Hartree): -420.345772
Internal energy at 298.15 K (Hartree): -420.335612
Enthalpy at 298.15 K (Hartree): -420.334668
Free energy at 298.15 K (Hartree): -420.381003
Heat capacity at 298.15 K (cal/mol K): 37.021
Atomization energy at 0 K (kcal/mol): -1901.078048567
Atomization energy at 298.15 K (kcal/mol): -1913.3659298051
Atomization enthalpy at 298.15 K (kcal/mol): -1925.220829833
Atomization free energy at 298.15 K (kcal/mol): -1759.943744359