Molecule SMILES: CC1CC2(C)C3NC3C12
Rotational constants A, B, C (GHz): 2.40407, 1.75131, 1.29976
Dipole moment mu (Debye): 1.6306
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1090.4129
Zero-point vibrational energy (Hartree): 0.19458
Internal energy at 0 K (Hartree): -367.151878
Internal energy at 298.15 K (Hartree): -367.143438
Enthalpy at 298.15 K (Hartree): -367.142494
Free energy at 298.15 K (Hartree): -367.184137
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -2064.6878426281
Atomization energy at 298.15 K (kcal/mol): -2078.9448471081
Atomization enthalpy at 298.15 K (kcal/mol): -2091.392743141
Atomization free energy at 298.15 K (kcal/mol): -1915.5672313771