Molecule SMILES: CC1N2CCC2C1=NO
Rotational constants A, B, C (GHz): 2.81393, 1.39565, 1.09093
Dipole moment mu (Debye): 1.1698
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1148.9681
Zero-point vibrational energy (Hartree): 0.158999
Internal energy at 0 K (Hartree): -419.116823
Internal energy at 298.15 K (Hartree): -419.10819
Enthalpy at 298.15 K (Hartree): -419.107246
Free energy at 298.15 K (Hartree): -419.150401
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1757.7531104401
Atomization energy at 298.15 K (kcal/mol): -1769.222092433
Atomization enthalpy at 298.15 K (kcal/mol): -1779.891000451
Atomization free energy at 298.15 K (kcal/mol): -1628.952495627