Molecule SMILES: CC1C=CC2(CN2)C1C
Rotational constants A, B, C (GHz): 2.93754, 1.35125, 1.09419
Dipole moment mu (Debye): 1.4347
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1204.7265
Zero-point vibrational energy (Hartree): 0.195036
Internal energy at 0 K (Hartree): -367.203994
Internal energy at 298.15 K (Hartree): -367.19517
Enthalpy at 298.15 K (Hartree): -367.194225
Free energy at 298.15 K (Hartree): -367.237096
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -2097.3911016721
Atomization energy at 298.15 K (kcal/mol): -2111.4071426961
Atomization enthalpy at 298.15 K (kcal/mol): -2123.85441122
Atomization free energy at 298.15 K (kcal/mol): -1948.7994805081