Molecule SMILES: CC12NC1C1CCC=C21
Rotational constants A, B, C (GHz): 3.50801, 1.39566, 1.16439
Dipole moment mu (Debye): 1.6234
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1125.0141
Zero-point vibrational energy (Hartree): 0.172346
Internal energy at 0 K (Hartree): -365.95694
Internal energy at 298.15 K (Hartree): -365.949162
Enthalpy at 298.15 K (Hartree): -365.948218
Free energy at 298.15 K (Hartree): -365.988794
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1942.7051131
Atomization energy at 298.15 K (kcal/mol): -1955.6004230501
Atomization enthalpy at 298.15 K (kcal/mol): -1966.862327073
Atomization free energy at 298.15 K (kcal/mol): -1806.701322476