Molecule SMILES: CC12CN1CCC2(C)C
Rotational constants A, B, C (GHz): 2.04617, 1.77423, 1.41035
Dipole moment mu (Debye): 1.451
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1110.9155
Zero-point vibrational energy (Hartree): 0.217628
Internal energy at 0 K (Hartree): -368.412341
Internal energy at 298.15 K (Hartree): -368.403083
Enthalpy at 298.15 K (Hartree): -368.402138
Free energy at 298.15 K (Hartree): -368.445157
Heat capacity at 298.15 K (cal/mol K): 37.515
Atomization energy at 0 K (kcal/mol): -2227.788099381
Atomization energy at 298.15 K (kcal/mol): -2243.308906987
Atomization enthalpy at 298.15 K (kcal/mol): -2256.942167521
Atomization free energy at 298.15 K (kcal/mol): -2065.646048871