Molecule SMILES: OC12CC3C1C=CC23O
Rotational constants A, B, C (GHz): 2.19886, 2.06045, 1.7532
Dipole moment mu (Debye): 1.6421
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 891.6469
Zero-point vibrational energy (Hartree): 0.135579
Internal energy at 0 K (Hartree): -421.768193
Internal energy at 298.15 K (Hartree): -421.760733
Enthalpy at 298.15 K (Hartree): -421.759789
Free energy at 298.15 K (Hartree): -421.799379
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1700.2023775231
Atomization energy at 298.15 K (kcal/mol): -1710.6309495941
Atomization enthalpy at 298.15 K (kcal/mol): -1720.113865602
Atomization free energy at 298.15 K (kcal/mol): -1583.63191312