Molecule SMILES: CC1C(C)N1C
Rotational constants A, B, C (GHz): 3.88714, 3.62397, 2.64105
Dipole moment mu (Debye): 1.3293
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 607.6457
Zero-point vibrational energy (Hartree): 0.153308
Internal energy at 0 K (Hartree): -251.727102
Internal energy at 298.15 K (Hartree): -251.719552
Enthalpy at 298.15 K (Hartree): -251.718607
Free energy at 298.15 K (Hartree): -251.758017
Heat capacity at 298.15 K (cal/mol K): 26.797
Atomization energy at 0 K (kcal/mol): -1510.023852402
Atomization energy at 298.15 K (kcal/mol): -1520.394693645
Atomization enthalpy at 298.15 K (kcal/mol): -1529.878864671
Atomization free energy at 298.15 K (kcal/mol): -1400.812186042