Molecule SMILES: CC1C(C)C1C1CN1C
Rotational constants A, B, C (GHz): 2.5707, 1.12263, 0.93105
Dipole moment mu (Debye): 1.324
Isotropic polarizability alpha (Bohr^3): 90.6
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1407.9782
Zero-point vibrational energy (Hartree): 0.216093
Internal energy at 0 K (Hartree): -368.369085
Internal energy at 298.15 K (Hartree): -368.358639
Enthalpy at 298.15 K (Hartree): -368.357695
Free energy at 298.15 K (Hartree): -368.404761
Heat capacity at 298.15 K (cal/mol K): 38.66
Atomization energy at 0 K (kcal/mol): -2200.644570077
Atomization energy at 298.15 K (kcal/mol): -2215.4198969911
Atomization enthalpy at 298.15 K (kcal/mol): -2229.053785034
Atomization free energy at 298.15 K (kcal/mol): -2040.2971953071