Molecule SMILES: CC1CCN2C=CN=C12
Rotational constants A, B, C (GHz): 2.90911, 1.67712, 1.11907
Dipole moment mu (Debye): 3.6592
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1094.4672
Zero-point vibrational energy (Hartree): 0.16322
Internal energy at 0 K (Hartree): -382.128703
Internal energy at 298.15 K (Hartree): -382.121144
Enthalpy at 298.15 K (Hartree): -382.1202
Free energy at 298.15 K (Hartree): -382.160718
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1901.883770123
Atomization energy at 298.15 K (kcal/mol): -1914.0273242911
Atomization enthalpy at 298.15 K (kcal/mol): -1924.696232309
Atomization free energy at 298.15 K (kcal/mol): -1772.358382415