Molecule SMILES: CCC(CCOC)C=O
Rotational constants A, B, C (GHz): 3.04781, 0.68686, 0.58866
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1955.6351
Zero-point vibrational energy (Hartree): 0.202009
Internal energy at 0 K (Hartree): -425.430973
Internal energy at 298.15 K (Hartree): -425.419393
Enthalpy at 298.15 K (Hartree): -425.418449
Free energy at 298.15 K (Hartree): -425.469518
Heat capacity at 298.15 K (cal/mol K): 39.257
Atomization energy at 0 K (kcal/mol): -2115.0749328011
Atomization energy at 298.15 K (kcal/mol): -2128.2494842561
Atomization enthalpy at 298.15 K (kcal/mol): -2141.2903762941
Atomization free energy at 298.15 K (kcal/mol): -1963.0094218131