Molecule SMILES: C1C(CC1=O)CCCO
Rotational constants A, B, C (GHz): 5.86675, 0.55742, 0.52952
Dipole moment mu (Debye): 3.5752
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 2033.4844
Zero-point vibrational energy (Hartree): 0.180355
Internal energy at 0 K (Hartree): -424.232354
Internal energy at 298.15 K (Hartree): -424.222297
Enthalpy at 298.15 K (Hartree): -424.221353
Free energy at 298.15 K (Hartree): -424.268794
Heat capacity at 298.15 K (cal/mol K): 35.951
Atomization energy at 0 K (kcal/mol): -1990.7823426441
Atomization energy at 298.15 K (kcal/mol): -2003.1354848181
Atomization enthalpy at 298.15 K (kcal/mol): -2014.990384846
Atomization free energy at 298.15 K (kcal/mol): -1850.766886983