Molecule SMILES: CC1(CCCC=O)CO1
Rotational constants A, B, C (GHz): 4.37773, 0.60223, 0.57936
Dipole moment mu (Debye): 3.0212
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1927.8454
Zero-point vibrational energy (Hartree): 0.179234
Internal energy at 0 K (Hartree): -424.222563
Internal energy at 298.15 K (Hartree): -424.212187
Enthalpy at 298.15 K (Hartree): -424.211243
Free energy at 298.15 K (Hartree): -424.259613
Heat capacity at 298.15 K (cal/mol K): 36.372
Atomization energy at 0 K (kcal/mol): -1984.6384020251
Atomization energy at 298.15 K (kcal/mol): -1996.7913688281
Atomization enthalpy at 298.15 K (kcal/mol): -2008.6462688561
Atomization free energy at 298.15 K (kcal/mol): -1845.0057268541