Molecule SMILES: C1CC1C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.7349, 1.49444, 1.45249
Dipole moment mu (Debye): 2.0131
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 949.5075
Zero-point vibrational energy (Hartree): 0.167411
Internal energy at 0 K (Hartree): -327.831377
Internal energy at 298.15 K (Hartree): -327.82443
Enthalpy at 298.15 K (Hartree): -327.823486
Free energy at 298.15 K (Hartree): -327.862862
Heat capacity at 298.15 K (cal/mol K): 27.545
Atomization energy at 0 K (kcal/mol): -1767.761251481
Atomization energy at 298.15 K (kcal/mol): -1780.2888411571
Atomization enthalpy at 298.15 K (kcal/mol): -1790.958376684
Atomization free energy at 298.15 K (kcal/mol): -1640.6530284411