Molecule SMILES: CC12CC(O1)C=C2C#N
Rotational constants A, B, C (GHz): 2.98304, 1.51997, 1.18603
Dipole moment mu (Debye): 3.9552
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1037.3636
Zero-point vibrational energy (Hartree): 0.124426
Internal energy at 0 K (Hartree): -400.727404
Internal energy at 298.15 K (Hartree): -400.719805
Enthalpy at 298.15 K (Hartree): -400.718861
Free energy at 298.15 K (Hartree): -400.759399
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1662.678594341
Atomization energy at 298.15 K (kcal/mol): -1672.131389917
Atomization enthalpy at 298.15 K (kcal/mol): -1681.02130992
Atomization free energy at 298.15 K (kcal/mol): -1553.249182358