Molecule SMILES: OCC1(CCCO1)C=O
Rotational constants A, B, C (GHz): 2.27607, 1.41396, 1.1809
Dipole moment mu (Debye): 3.1001
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1139.2512
Zero-point vibrational energy (Hartree): 0.158181
Internal energy at 0 K (Hartree): -460.170696
Internal energy at 298.15 K (Hartree): -460.161432
Enthalpy at 298.15 K (Hartree): -460.160487
Free energy at 298.15 K (Hartree): -460.205435
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1815.7581598731
Atomization energy at 298.15 K (kcal/mol): -1826.831183687
Atomization enthalpy at 298.15 K (kcal/mol): -1837.499464196
Atomization free energy at 298.15 K (kcal/mol): -1687.7902495031