Molecule SMILES: CCOC1CCCC1=O
Rotational constants A, B, C (GHz): 3.22125, 1.01901, 0.82001
Dipole moment mu (Debye): 2.3224
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1460.8288
Zero-point vibrational energy (Hartree): 0.181637
Internal energy at 0 K (Hartree): -424.256547
Internal energy at 298.15 K (Hartree): -424.24705
Enthalpy at 298.15 K (Hartree): -424.246106
Free energy at 298.15 K (Hartree): -424.291811
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -2005.9636678811
Atomization energy at 298.15 K (kcal/mol): -2018.6682150951
Atomization enthalpy at 298.15 K (kcal/mol): -2030.523115123
Atomization free energy at 298.15 K (kcal/mol): -1865.210261636