Molecule SMILES: CC12CC1C1NC21C
Rotational constants A, B, C (GHz): 2.9524, 2.391, 1.62896
Dipole moment mu (Debye): 1.7921
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 864.6905
Zero-point vibrational energy (Hartree): 0.164889
Internal energy at 0 K (Hartree): -327.851065
Internal energy at 298.15 K (Hartree): -327.843352
Enthalpy at 298.15 K (Hartree): -327.842407
Free energy at 298.15 K (Hartree): -327.882319
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1780.1156486731
Atomization energy at 298.15 K (kcal/mol): -1792.162566455
Atomization enthalpy at 298.15 K (kcal/mol): -1802.831474473
Atomization free energy at 298.15 K (kcal/mol): -1652.8624710541