Molecule SMILES: OCC1CCC(C1)C=O
Rotational constants A, B, C (GHz): 3.82936, 0.82893, 0.77403
Dipole moment mu (Debye): 2.4437
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1509.1051
Zero-point vibrational energy (Hartree): 0.182387
Internal energy at 0 K (Hartree): -424.246027
Internal energy at 298.15 K (Hartree): -424.236389
Enthalpy at 298.15 K (Hartree): -424.235445
Free energy at 298.15 K (Hartree): -424.283576
Heat capacity at 298.15 K (cal/mol K): 34.476
Atomization energy at 0 K (kcal/mol): -1999.3622732011
Atomization energy at 298.15 K (kcal/mol): -2011.9783416461
Atomization enthalpy at 298.15 K (kcal/mol): -2023.833241674
Atomization free energy at 298.15 K (kcal/mol): -1860.042725021