Molecule SMILES: CCN1CC(=NO)C1
Rotational constants A, B, C (GHz): 7.43925, 0.97485, 0.89306
Dipole moment mu (Debye): 0.8978
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1289.8062
Zero-point vibrational energy (Hartree): 0.152306
Internal energy at 0 K (Hartree): -381.050515
Internal energy at 298.15 K (Hartree): -381.04192
Enthalpy at 298.15 K (Hartree): -381.040976
Free energy at 298.15 K (Hartree): -381.083748
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1619.9922946161
Atomization energy at 298.15 K (kcal/mol): -1630.5959416981
Atomization enthalpy at 298.15 K (kcal/mol): -1640.67248122
Atomization free energy at 298.15 K (kcal/mol): -1500.1023076031