Molecule SMILES: CCCC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.81251, 0.89399, 0.73985
Dipole moment mu (Debye): 2.6509
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1597.0983
Zero-point vibrational energy (Hartree): 0.179632
Internal energy at 0 K (Hartree): -424.214884
Internal energy at 298.15 K (Hartree): -424.204588
Enthalpy at 298.15 K (Hartree): -424.203644
Free energy at 298.15 K (Hartree): -424.251412
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -1979.8197604141
Atomization energy at 298.15 K (kcal/mol): -1992.0229279371
Atomization enthalpy at 298.15 K (kcal/mol): -2003.877827965
Atomization free energy at 298.15 K (kcal/mol): -1839.8595255451