Molecule SMILES: CC12CC1C=CC21CN1
Rotational constants A, B, C (GHz): 2.43697, 1.86195, 1.33468
Dipole moment mu (Debye): 1.7758
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1028.5761
Zero-point vibrational energy (Hartree): 0.172111
Internal energy at 0 K (Hartree): -365.985886
Internal energy at 298.15 K (Hartree): -365.978
Enthalpy at 298.15 K (Hartree): -365.977056
Free energy at 298.15 K (Hartree): -366.01767
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1960.8689886141
Atomization energy at 298.15 K (kcal/mol): -1973.6965275921
Atomization enthalpy at 298.15 K (kcal/mol): -1984.958431615
Atomization free energy at 298.15 K (kcal/mol): -1824.8212723601