Molecule SMILES: CCOC1CCC1C=O
Rotational constants A, B, C (GHz): 2.33996, 1.06389, 0.79268
Dipole moment mu (Debye): 3.8477
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1499.1732
Zero-point vibrational energy (Hartree): 0.18035
Internal energy at 0 K (Hartree): -424.219441
Internal energy at 298.15 K (Hartree): -424.209489
Enthalpy at 298.15 K (Hartree): -424.208545
Free energy at 298.15 K (Hartree): -424.2556
Heat capacity at 298.15 K (cal/mol K): 35.198
Atomization energy at 0 K (kcal/mol): -1982.6793189271
Atomization energy at 298.15 K (kcal/mol): -1995.0983495461
Atomization enthalpy at 298.15 K (kcal/mol): -2006.953249574
Atomization free energy at 298.15 K (kcal/mol): -1842.487533237