Molecule SMILES: CC12C3OC1C3CC2=O
Rotational constants A, B, C (GHz): 2.79277, 1.91241, 1.31041
Dipole moment mu (Debye): 1.6561
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 956.4116
Zero-point vibrational energy (Hartree): 0.135708
Internal energy at 0 K (Hartree): -421.791603
Internal energy at 298.15 K (Hartree): -421.784312
Enthalpy at 298.15 K (Hartree): -421.783368
Free energy at 298.15 K (Hartree): -421.823135
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1714.8923632131
Atomization energy at 298.15 K (kcal/mol): -1725.426984305
Atomization enthalpy at 298.15 K (kcal/mol): -1734.909900313
Atomization free energy at 298.15 K (kcal/mol): -1598.539016924