Molecule SMILES: C1CC(=O)CCCOC1
Rotational constants A, B, C (GHz): 1.9883, 1.77596, 1.20714
Dipole moment mu (Debye): 3.7454
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1122.5247
Zero-point vibrational energy (Hartree): 0.184055
Internal energy at 0 K (Hartree): -424.252561
Internal energy at 298.15 K (Hartree): -424.244129
Enthalpy at 298.15 K (Hartree): -424.243185
Free energy at 298.15 K (Hartree): -424.28543
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -2003.4624170071
Atomization energy at 298.15 K (kcal/mol): -2016.8352613061
Atomization enthalpy at 298.15 K (kcal/mol): -2028.690161334
Atomization free energy at 298.15 K (kcal/mol): -1861.2061267071