Molecule SMILES: C1CC2(C1)CC1NC21
Rotational constants A, B, C (GHz): 4.4555, 1.67792, 1.55608
Dipole moment mu (Debye): 1.5486
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 899.5785
Zero-point vibrational energy (Hartree): 0.167049
Internal energy at 0 K (Hartree): -327.867405
Internal energy at 298.15 K (Hartree): -327.860425
Enthalpy at 298.15 K (Hartree): -327.859481
Free energy at 298.15 K (Hartree): -327.89845
Heat capacity at 298.15 K (cal/mol K): 27.965
Atomization energy at 0 K (kcal/mol): -1790.3691457331
Atomization energy at 298.15 K (kcal/mol): -1802.8760276121
Atomization enthalpy at 298.15 K (kcal/mol): -1813.545563139
Atomization free energy at 298.15 K (kcal/mol): -1662.9848187331