Molecule SMILES: CCC12CC1C1CN21
Rotational constants A, B, C (GHz): 3.86677, 1.73524, 1.50314
Dipole moment mu (Debye): 1.3059
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 928.8111
Zero-point vibrational energy (Hartree): 0.165547
Internal energy at 0 K (Hartree): -327.844122
Internal energy at 298.15 K (Hartree): -327.836614
Enthalpy at 298.15 K (Hartree): -327.83567
Free energy at 298.15 K (Hartree): -327.875732
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1775.7588536861
Atomization energy at 298.15 K (kcal/mol): -1787.9344108131
Atomization enthalpy at 298.15 K (kcal/mol): -1798.60394634
Atomization free energy at 298.15 K (kcal/mol): -1648.7290692711