Molecule SMILES: CCC12CC1C1(C)CN21
Rotational constants A, B, C (GHz): 3.07842, 1.20072, 1.14651
Dipole moment mu (Debye): 1.3114
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1239.5895
Zero-point vibrational energy (Hartree): 0.19305
Internal energy at 0 K (Hartree): -367.141947
Internal energy at 298.15 K (Hartree): -367.132849
Enthalpy at 298.15 K (Hartree): -367.131905
Free energy at 298.15 K (Hartree): -367.175402
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -2058.4560507491
Atomization energy at 298.15 K (kcal/mol): -2072.3001543071
Atomization enthalpy at 298.15 K (kcal/mol): -2084.74805034
Atomization free energy at 298.15 K (kcal/mol): -1910.0859402621