Molecule SMILES: CC1CCOC1C(C)=O
Rotational constants A, B, C (GHz): 2.22105, 1.53131, 1.17815
Dipole moment mu (Debye): 2.7658
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1166.1482
Zero-point vibrational energy (Hartree): 0.181532
Internal energy at 0 K (Hartree): -424.255493
Internal energy at 298.15 K (Hartree): -424.245844
Enthalpy at 298.15 K (Hartree): -424.244899
Free energy at 298.15 K (Hartree): -424.290435
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -2005.3022733951
Atomization energy at 298.15 K (kcal/mol): -2017.911439241
Atomization enthalpy at 298.15 K (kcal/mol): -2029.76571176
Atomization free energy at 298.15 K (kcal/mol): -1864.346809252