Molecule SMILES: CC1CCOC1CC=O
Rotational constants A, B, C (GHz): 2.64737, 1.08309, 0.83659
Dipole moment mu (Debye): 4.0481
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1406.4682
Zero-point vibrational energy (Hartree): 0.181722
Internal energy at 0 K (Hartree): -424.245882
Internal energy at 298.15 K (Hartree): -424.23634
Enthalpy at 298.15 K (Hartree): -424.235396
Free energy at 298.15 K (Hartree): -424.28145
Heat capacity at 298.15 K (cal/mol K): 34.29
Atomization energy at 0 K (kcal/mol): -1999.2712843961
Atomization energy at 298.15 K (kcal/mol): -2011.947593705
Atomization enthalpy at 298.15 K (kcal/mol): -2023.802493733
Atomization free energy at 298.15 K (kcal/mol): -1858.708640887