Molecule SMILES: CC1C(OCC1=O)C=O
Rotational constants A, B, C (GHz): 2.29493, 1.35769, 1.17309
Dipole moment mu (Debye): 2.1375
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1128.1282
Zero-point vibrational energy (Hartree): 0.133721
Internal energy at 0 K (Hartree): -458.990264
Internal energy at 298.15 K (Hartree): -458.981392
Enthalpy at 298.15 K (Hartree): -458.980448
Free energy at 298.15 K (Hartree): -459.024928
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1702.8780758991
Atomization energy at 298.15 K (kcal/mol): -1712.4199777531
Atomization enthalpy at 298.15 K (kcal/mol): -1721.9028937611
Atomization free energy at 298.15 K (kcal/mol): -1588.234064126