Molecule SMILES: CCCC1OC1(C)C=O
Rotational constants A, B, C (GHz): 4.39428, 0.70274, 0.67206
Dipole moment mu (Debye): 2.8274
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1753.635
Zero-point vibrational energy (Hartree): 0.178698
Internal energy at 0 K (Hartree): -424.231099
Internal energy at 298.15 K (Hartree): -424.220436
Enthalpy at 298.15 K (Hartree): -424.219491
Free energy at 298.15 K (Hartree): -424.267921
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -1989.994818849
Atomization energy at 298.15 K (kcal/mol): -2001.967690569
Atomization enthalpy at 298.15 K (kcal/mol): -2013.821963088
Atomization free energy at 298.15 K (kcal/mol): -1850.219071626