Molecule SMILES: COCC1CCCC1=O
Rotational constants A, B, C (GHz): 3.01823, 1.10291, 0.85721
Dipole moment mu (Debye): 2.5713
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1386.3183
Zero-point vibrational energy (Hartree): 0.181993
Internal energy at 0 K (Hartree): -424.249481
Internal energy at 298.15 K (Hartree): -424.239941
Enthalpy at 298.15 K (Hartree): -424.238997
Free energy at 298.15 K (Hartree): -424.285153
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -2001.5296892871
Atomization energy at 298.15 K (kcal/mol): -2014.207253614
Atomization enthalpy at 298.15 K (kcal/mol): -2026.062153642
Atomization free energy at 298.15 K (kcal/mol): -1861.032306714