Molecule SMILES: CCC1(OCCO1)C=O
Rotational constants A, B, C (GHz): 2.26911, 1.50771, 1.24446
Dipole moment mu (Debye): 1.9865
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1119.6274
Zero-point vibrational energy (Hartree): 0.157322
Internal energy at 0 K (Hartree): -460.17374
Internal energy at 298.15 K (Hartree): -460.164398
Enthalpy at 298.15 K (Hartree): -460.163453
Free energy at 298.15 K (Hartree): -460.208463
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1817.6682972691
Atomization energy at 298.15 K (kcal/mol): -1828.6923753811
Atomization enthalpy at 298.15 K (kcal/mol): -1839.3606558901
Atomization free energy at 298.15 K (kcal/mol): -1689.690346755