Molecule SMILES: CC1(O)CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.50459, 1.26865, 1.18154
Dipole moment mu (Debye): 3.9841
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1077.4038
Zero-point vibrational energy (Hartree): 0.134719
Internal energy at 0 K (Hartree): -458.974426
Internal energy at 298.15 K (Hartree): -458.966225
Enthalpy at 298.15 K (Hartree): -458.965281
Free energy at 298.15 K (Hartree): -459.00709
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1692.9395883571
Atomization energy at 298.15 K (kcal/mol): -1702.90254875
Atomization enthalpy at 298.15 K (kcal/mol): -1712.385464758
Atomization free energy at 298.15 K (kcal/mol): -1577.040558584