Molecule SMILES: CC1CCN2C=NC=C12
Rotational constants A, B, C (GHz): 2.96503, 1.60999, 1.09631
Dipole moment mu (Debye): 4.2192
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1107.7334
Zero-point vibrational energy (Hartree): 0.163379
Internal energy at 0 K (Hartree): -382.125345
Internal energy at 298.15 K (Hartree): -382.117825
Enthalpy at 298.15 K (Hartree): -382.116881
Free energy at 298.15 K (Hartree): -382.157325
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1899.776594901
Atomization energy at 298.15 K (kcal/mol): -1911.94462192
Atomization enthalpy at 298.15 K (kcal/mol): -1922.613529938
Atomization free energy at 298.15 K (kcal/mol): -1770.2292443781