Molecule SMILES: CCC1OC1C=O
Rotational constants A, B, C (GHz): 6.16322, 1.45115, 1.28818
Dipole moment mu (Debye): 2.6878
Isotropic polarizability alpha (Bohr^3): 58.99
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 929.9151
Zero-point vibrational energy (Hartree): 0.122872
Internal energy at 0 K (Hartree): -345.64389
Internal energy at 298.15 K (Hartree): -345.636275
Enthalpy at 298.15 K (Hartree): -345.635331
Free energy at 298.15 K (Hartree): -345.67615
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1429.897228192
Atomization energy at 298.15 K (kcal/mol): -1438.450175862
Atomization enthalpy at 298.15 K (kcal/mol): -1446.748354878
Atomization free energy at 298.15 K (kcal/mol): -1332.254945265