Molecule SMILES: CCC12CC3C1CN23
Rotational constants A, B, C (GHz): 3.84777, 1.88475, 1.61306
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 885.1572
Zero-point vibrational energy (Hartree): 0.166054
Internal energy at 0 K (Hartree): -327.835656
Internal energy at 298.15 K (Hartree): -327.828458
Enthalpy at 298.15 K (Hartree): -327.827514
Free energy at 298.15 K (Hartree): -327.866988
Heat capacity at 298.15 K (cal/mol K): 28.301
Atomization energy at 0 K (kcal/mol): -1770.446362492
Atomization energy at 298.15 K (kcal/mol): -1782.8164474091
Atomization enthalpy at 298.15 K (kcal/mol): -1793.485982936
Atomization free energy at 298.15 K (kcal/mol): -1643.2421305751