Molecule SMILES: CC1C2C1N1C(C)C21
Rotational constants A, B, C (GHz): 3.81201, 1.75647, 1.46456
Dipole moment mu (Debye): 1.6141
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 938.1676
Zero-point vibrational energy (Hartree): 0.165221
Internal energy at 0 K (Hartree): -327.830518
Internal energy at 298.15 K (Hartree): -327.822783
Enthalpy at 298.15 K (Hartree): -327.821839
Free energy at 298.15 K (Hartree): -327.862162
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1767.22222125
Atomization energy at 298.15 K (kcal/mol): -1779.2553338341
Atomization enthalpy at 298.15 K (kcal/mol): -1789.924869361
Atomization free energy at 298.15 K (kcal/mol): -1640.2137721411