Molecule SMILES: OC12C3CC3C1CC2=O
Rotational constants A, B, C (GHz): 2.47358, 1.74086, 1.47947
Dipole moment mu (Debye): 4.0579
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 958.1141
Zero-point vibrational energy (Hartree): 0.134887
Internal energy at 0 K (Hartree): -421.780323
Internal energy at 298.15 K (Hartree): -421.772638
Enthalpy at 298.15 K (Hartree): -421.771694
Free energy at 298.15 K (Hartree): -421.812235
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1707.8140616931
Atomization energy at 298.15 K (kcal/mol): -1718.1014442391
Atomization enthalpy at 298.15 K (kcal/mol): -1727.584360247
Atomization free energy at 298.15 K (kcal/mol): -1591.6991688241