Molecule SMILES: CCCC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.44534, 1.05261, 0.80389
Dipole moment mu (Debye): 4.0471
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1493.9168
Zero-point vibrational energy (Hartree): 0.181337
Internal energy at 0 K (Hartree): -424.270406
Internal energy at 298.15 K (Hartree): -424.260533
Enthalpy at 298.15 K (Hartree): -424.259589
Free energy at 298.15 K (Hartree): -424.305866
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -2014.6603151121
Atomization energy at 298.15 K (kcal/mol): -2027.1289189421
Atomization enthalpy at 298.15 K (kcal/mol): -2038.98381897
Atomization free energy at 298.15 K (kcal/mol): -1874.0299006311