Molecule SMILES: CCCC1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.47714, 1.04613, 1.00416
Dipole moment mu (Debye): 1.9484
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1368.1721
Zero-point vibrational energy (Hartree): 0.179827
Internal energy at 0 K (Hartree): -424.240775
Internal energy at 298.15 K (Hartree): -424.23057
Enthalpy at 298.15 K (Hartree): -424.229626
Free energy at 298.15 K (Hartree): -424.27631
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -1996.0665959331
Atomization energy at 298.15 K (kcal/mol): -2008.326866775
Atomization enthalpy at 298.15 K (kcal/mol): -2020.181766803
Atomization free energy at 298.15 K (kcal/mol): -1855.4832446271