Molecule SMILES: C1CC2CC3NC3C2=C1
Rotational constants A, B, C (GHz): 3.45921, 1.48063, 1.1695
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1090.2209
Zero-point vibrational energy (Hartree): 0.174837
Internal energy at 0 K (Hartree): -366.004211
Internal energy at 298.15 K (Hartree): -365.997184
Enthalpy at 298.15 K (Hartree): -365.99624
Free energy at 298.15 K (Hartree): -366.035507
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1972.368091039
Atomization energy at 298.15 K (kcal/mol): -1985.7346602481
Atomization enthalpy at 298.15 K (kcal/mol): -1996.996564271
Atomization free energy at 298.15 K (kcal/mol): -1836.0141503931