Molecule SMILES: CCC1(O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.3561, 1.51735, 1.32069
Dipole moment mu (Debye): 1.2965
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1053.3926
Zero-point vibrational energy (Hartree): 0.133001
Internal energy at 0 K (Hartree): -458.930656
Internal energy at 298.15 K (Hartree): -458.921706
Enthalpy at 298.15 K (Hartree): -458.920762
Free energy at 298.15 K (Hartree): -458.964309
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1665.4735194271
Atomization energy at 298.15 K (kcal/mol): -1674.966475579
Atomization enthalpy at 298.15 K (kcal/mol): -1684.449391587
Atomization free energy at 298.15 K (kcal/mol): -1550.195096055