Molecule SMILES: CC1CC11CC2NC12
Rotational constants A, B, C (GHz): 4.07917, 1.55651, 1.50353
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 948.7208
Zero-point vibrational energy (Hartree): 0.165935
Internal energy at 0 K (Hartree): -327.864864
Internal energy at 298.15 K (Hartree): -327.857351
Enthalpy at 298.15 K (Hartree): -327.856407
Free energy at 298.15 K (Hartree): -327.896354
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1788.7746453641
Atomization energy at 298.15 K (kcal/mol): -1800.9470649461
Atomization enthalpy at 298.15 K (kcal/mol): -1811.616600473
Atomization free energy at 298.15 K (kcal/mol): -1661.669559869