Molecule SMILES: C1CC1N2CC(=NO)C2
Rotational constants A, B, C (GHz): 5.86181, 0.77794, 0.71082
Dipole moment mu (Debye): 0.8192
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1569.8951
Zero-point vibrational energy (Hartree): 0.158111
Internal energy at 0 K (Hartree): -419.116908
Internal energy at 298.15 K (Hartree): -419.108047
Enthalpy at 298.15 K (Hartree): -419.107103
Free energy at 298.15 K (Hartree): -419.151002
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1757.806448705
Atomization energy at 298.15 K (kcal/mol): -1769.132358646
Atomization enthalpy at 298.15 K (kcal/mol): -1779.801266664
Atomization free energy at 298.15 K (kcal/mol): -1629.329628536