Molecule SMILES: CC1CC2=CC=CN12
Rotational constants A, B, C (GHz): 4.67824, 1.82861, 1.41306
Dipole moment mu (Debye): 2.2364
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 895.5697
Zero-point vibrational energy (Hartree): 0.144192
Internal energy at 0 K (Hartree): -326.735993
Internal energy at 298.15 K (Hartree): -326.729042
Enthalpy at 298.15 K (Hartree): -326.728098
Free energy at 298.15 K (Hartree): -326.767288
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1708.2495529391
Atomization energy at 298.15 K (kcal/mol): -1718.9975270911
Atomization enthalpy at 298.15 K (kcal/mol): -1728.481070608
Atomization free energy at 298.15 K (kcal/mol): -1594.3930649611