Molecule SMILES: CC12CC1C1(CN1)C=C2
Rotational constants A, B, C (GHz): 3.47813, 1.3037, 1.18519
Dipole moment mu (Debye): 1.7573
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1135.1083
Zero-point vibrational energy (Hartree): 0.172016
Internal energy at 0 K (Hartree): -365.986793
Internal energy at 298.15 K (Hartree): -365.978811
Enthalpy at 298.15 K (Hartree): -365.977867
Free energy at 298.15 K (Hartree): -366.018796
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1961.438139277
Atomization energy at 298.15 K (kcal/mol): -1974.2054373911
Atomization enthalpy at 298.15 K (kcal/mol): -1985.467341414
Atomization free energy at 298.15 K (kcal/mol): -1825.5278474941