Molecule SMILES: CC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.60483, 2.17748, 2.10995
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 777.9721
Zero-point vibrational energy (Hartree): 0.169416
Internal energy at 0 K (Hartree): -327.928218
Internal energy at 298.15 K (Hartree): -327.92198
Enthalpy at 298.15 K (Hartree): -327.921036
Free energy at 298.15 K (Hartree): -327.958128
Heat capacity at 298.15 K (cal/mol K): 26.16
Atomization energy at 0 K (kcal/mol): -1828.5298505501
Atomization energy at 298.15 K (kcal/mol): -1841.5023441071
Atomization enthalpy at 298.15 K (kcal/mol): -1852.171879634
Atomization free energy at 298.15 K (kcal/mol): -1700.433300835