Molecule SMILES: CC12C3C4CC1C4CN23
Rotational constants A, B, C (GHz): 2.66603, 2.16295, 1.67352
Dipole moment mu (Debye): 1.5499
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.1017
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 906.1705
Zero-point vibrational energy (Hartree): 0.174547
Internal energy at 0 K (Hartree): -365.993773
Internal energy at 298.15 K (Hartree): -365.987163
Enthalpy at 298.15 K (Hartree): -365.986219
Free energy at 298.15 K (Hartree): -366.024274
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1965.818152097
Atomization energy at 298.15 K (kcal/mol): -1979.4463925591
Atomization enthalpy at 298.15 K (kcal/mol): -1990.708296582
Atomization free energy at 298.15 K (kcal/mol): -1828.9653417961