Molecule SMILES: CCC1OC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.08747, 1.40035, 1.03779
Dipole moment mu (Debye): 1.5626
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1208.9959
Zero-point vibrational energy (Hartree): 0.13257
Internal energy at 0 K (Hartree): -458.967729
Internal energy at 298.15 K (Hartree): -458.95847
Enthalpy at 298.15 K (Hartree): -458.957526
Free energy at 298.15 K (Hartree): -459.002807
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1688.7371605841
Atomization energy at 298.15 K (kcal/mol): -1698.036216455
Atomization enthalpy at 298.15 K (kcal/mol): -1707.519132463
Atomization free energy at 298.15 K (kcal/mol): -1574.352937537