Molecule SMILES: CCOC1CC1CC=O
Rotational constants A, B, C (GHz): 3.48185, 0.69732, 0.62623
Dipole moment mu (Debye): 3.8328
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1818.8953
Zero-point vibrational energy (Hartree): 0.17941
Internal energy at 0 K (Hartree): -424.214348
Internal energy at 298.15 K (Hartree): -424.204012
Enthalpy at 298.15 K (Hartree): -424.203068
Free energy at 298.15 K (Hartree): -424.25131
Heat capacity at 298.15 K (cal/mol K): 36.124
Atomization energy at 0 K (kcal/mol): -1979.48341559
Atomization energy at 298.15 K (kcal/mol): -1991.6614827531
Atomization enthalpy at 298.15 K (kcal/mol): -2003.516382781
Atomization free energy at 298.15 K (kcal/mol): -1839.7955196271