Molecule SMILES: CCC1COC(O1)C=O
Rotational constants A, B, C (GHz): 3.38883, 0.99572, 0.85149
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1386.8534
Zero-point vibrational energy (Hartree): 0.157553
Internal energy at 0 K (Hartree): -460.171045
Internal energy at 298.15 K (Hartree): -460.16169
Enthalpy at 298.15 K (Hartree): -460.160746
Free energy at 298.15 K (Hartree): -460.206586
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1815.9771605141
Atomization energy at 298.15 K (kcal/mol): -1826.9930810091
Atomization enthalpy at 298.15 K (kcal/mol): -1837.6619890271
Atomization free energy at 298.15 K (kcal/mol): -1688.512512362