Molecule SMILES: C1C2CC3=NON=C3C12
Rotational constants A, B, C (GHz): 3.94714, 1.5962, 1.24614
Dipole moment mu (Debye): 4.7598
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 954.5015
Zero-point vibrational energy (Hartree): 0.115335
Internal energy at 0 K (Hartree): -416.761403
Internal energy at 298.15 K (Hartree): -416.755254
Enthalpy at 298.15 K (Hartree): -416.75431
Free energy at 298.15 K (Hartree): -416.791843
Heat capacity at 298.15 K (cal/mol K): 24.986
Atomization energy at 0 K (kcal/mol): -1535.409101488
Atomization energy at 298.15 K (kcal/mol): -1544.882604861
Atomization enthalpy at 298.15 K (kcal/mol): -1553.179528859
Atomization free energy at 298.15 K (kcal/mol): -1431.381286977