Molecule SMILES: CC1CC23NC12CC=C3
Rotational constants A, B, C (GHz): 3.40859, 1.48175, 1.30848
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1055.4336
Zero-point vibrational energy (Hartree): 0.172695
Internal energy at 0 K (Hartree): -365.969148
Internal energy at 298.15 K (Hartree): -365.961535
Enthalpy at 298.15 K (Hartree): -365.96059
Free energy at 298.15 K (Hartree): -366.000683
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1950.365742972
Atomization energy at 298.15 K (kcal/mol): -1963.3645919071
Atomization enthalpy at 298.15 K (kcal/mol): -1974.625868421
Atomization free energy at 298.15 K (kcal/mol): -1814.161776977