Molecule SMILES: CC1C2CC(C)(C)CN12
Rotational constants A, B, C (GHz): 2.83405, 1.30146, 1.18054
Dipole moment mu (Debye): 1.4848
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1216.9048
Zero-point vibrational energy (Hartree): 0.21778
Internal energy at 0 K (Hartree): -368.40524
Internal energy at 298.15 K (Hartree): -368.395932
Enthalpy at 298.15 K (Hartree): -368.394987
Free energy at 298.15 K (Hartree): -368.438693
Heat capacity at 298.15 K (cal/mol K): 37.018
Atomization energy at 0 K (kcal/mol): -2223.3321579721
Atomization energy at 298.15 K (kcal/mol): -2238.8215901281
Atomization enthalpy at 298.15 K (kcal/mol): -2252.454850662
Atomization free energy at 298.15 K (kcal/mol): -2061.5898306951