Molecule SMILES: N=CN1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.09257, 1.77427, 1.07945
Dipole moment mu (Debye): 2.7381
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1105.5944
Zero-point vibrational energy (Hartree): 0.124889
Internal energy at 0 K (Hartree): -396.894887
Internal energy at 298.15 K (Hartree): -396.886883
Enthalpy at 298.15 K (Hartree): -396.885939
Free energy at 298.15 K (Hartree): -396.927664
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1606.900574349
Atomization energy at 298.15 K (kcal/mol): -1616.0986012711
Atomization enthalpy at 298.15 K (kcal/mol): -1624.988521274
Atomization free energy at 298.15 K (kcal/mol): -1497.601684238