Molecule SMILES: CC1(C)C2C3NC3C12
Rotational constants A, B, C (GHz): 4.01862, 1.89726, 1.60434
Dipole moment mu (Debye): 1.6466
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 875.5002
Zero-point vibrational energy (Hartree): 0.164853
Internal energy at 0 K (Hartree): -327.832549
Internal energy at 298.15 K (Hartree): -327.824869
Enthalpy at 298.15 K (Hartree): -327.823925
Free energy at 298.15 K (Hartree): -327.864361
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1768.496692029
Atomization energy at 298.15 K (kcal/mol): -1780.564317608
Atomization enthalpy at 298.15 K (kcal/mol): -1791.233853135
Atomization free energy at 298.15 K (kcal/mol): -1641.593664432