Molecule SMILES: C1CC1C12CC3C1CN23
Rotational constants A, B, C (GHz): 3.61852, 1.348, 1.22405
Dipole moment mu (Debye): 1.6589
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1099.3949
Zero-point vibrational energy (Hartree): 0.172071
Internal energy at 0 K (Hartree): -365.89989
Internal energy at 298.15 K (Hartree): -365.892448
Enthalpy at 298.15 K (Hartree): -365.891504
Free energy at 298.15 K (Hartree): -365.932154
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1906.9057246501
Atomization energy at 298.15 K (kcal/mol): -1920.0118776241
Atomization enthalpy at 298.15 K (kcal/mol): -1931.273781647
Atomization free energy at 298.15 K (kcal/mol): -1771.1592127161