Molecule SMILES: CC12CC1C1(C)NC21
Rotational constants A, B, C (GHz): 3.82196, 1.68564, 1.65784
Dipole moment mu (Debye): 1.7647
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 913.9231
Zero-point vibrational energy (Hartree): 0.164824
Internal energy at 0 K (Hartree): -327.852114
Internal energy at 298.15 K (Hartree): -327.844398
Enthalpy at 298.15 K (Hartree): -327.843454
Free energy at 298.15 K (Hartree): -327.883382
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1780.773905614
Atomization energy at 298.15 K (kcal/mol): -1792.8189408691
Atomization enthalpy at 298.15 K (kcal/mol): -1803.488476396
Atomization free energy at 298.15 K (kcal/mol): -1653.529513121