Molecule SMILES: OC12C3CC1CC23C=O
Rotational constants A, B, C (GHz): 2.70377, 1.50484, 1.25719
Dipole moment mu (Debye): 4.6343
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1039.3866
Zero-point vibrational energy (Hartree): 0.135508
Internal energy at 0 K (Hartree): -421.78023
Internal energy at 298.15 K (Hartree): -421.772463
Enthalpy at 298.15 K (Hartree): -421.771518
Free energy at 298.15 K (Hartree): -421.812426
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1707.7557033561
Atomization energy at 298.15 K (kcal/mol): -1717.9916301641
Atomization enthalpy at 298.15 K (kcal/mol): -1727.473918663
Atomization free energy at 298.15 K (kcal/mol): -1591.819023043