Molecule SMILES: CCC(OC=O)C1CO1
Rotational constants A, B, C (GHz): 1.77904, 1.39388, 0.8554
Dipole moment mu (Debye): 4.0195
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1365.3327
Zero-point vibrational energy (Hartree): 0.156534
Internal energy at 0 K (Hartree): -460.162212
Internal energy at 298.15 K (Hartree): -460.152397
Enthalpy at 298.15 K (Hartree): -460.151453
Free energy at 298.15 K (Hartree): -460.198321
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1810.4343735171
Atomization energy at 298.15 K (kcal/mol): -1821.161639872
Atomization enthalpy at 298.15 K (kcal/mol): -1831.83054789
Atomization free energy at 298.15 K (kcal/mol): -1683.326150477