Molecule SMILES: CCCOC1CC1C=O
Rotational constants A, B, C (GHz): 2.5403, 0.84455, 0.68145
Dipole moment mu (Debye): 2.9844
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1704.496
Zero-point vibrational energy (Hartree): 0.179791
Internal energy at 0 K (Hartree): -424.219033
Internal energy at 298.15 K (Hartree): -424.208796
Enthalpy at 298.15 K (Hartree): -424.207852
Free energy at 298.15 K (Hartree): -424.255672
Heat capacity at 298.15 K (cal/mol K): 36.084
Atomization energy at 0 K (kcal/mol): -1982.4232952551
Atomization energy at 298.15 K (kcal/mol): -1994.663485809
Atomization enthalpy at 298.15 K (kcal/mol): -2006.518385837
Atomization free energy at 298.15 K (kcal/mol): -1842.532713885