Molecule SMILES: CC#CC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.79212, 0.94394, 0.89401
Dipole moment mu (Debye): 1.7829
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1356.4053
Zero-point vibrational energy (Hartree): 0.134945
Internal energy at 0 K (Hartree): -384.615198
Internal energy at 298.15 K (Hartree): -384.606949
Enthalpy at 298.15 K (Hartree): -384.606004
Free energy at 298.15 K (Hartree): -384.649995
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1740.8724908311
Atomization energy at 298.15 K (kcal/mol): -1750.8065858101
Atomization enthalpy at 298.15 K (kcal/mol): -1760.288874309
Atomization free energy at 298.15 K (kcal/mol): -1626.8239850991