Molecule SMILES: OC12C3CC1(C3)OC2=O
Rotational constants A, B, C (GHz): 3.08234, 1.74846, 1.46248
Dipole moment mu (Debye): 3.5776
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 900.0941
Zero-point vibrational energy (Hartree): 0.111523
Internal energy at 0 K (Hartree): -457.651152
Internal energy at 298.15 K (Hartree): -457.643992
Enthalpy at 298.15 K (Hartree): -457.643048
Free energy at 298.15 K (Hartree): -457.682422
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1490.4248638051
Atomization energy at 298.15 K (kcal/mol): -1499.2639555791
Atomization enthalpy at 298.15 K (kcal/mol): -1507.560879577
Atomization free energy at 298.15 K (kcal/mol): -1387.0220482581