Molecule SMILES: CCC12COCC1C2C
Rotational constants A, B, C (GHz): 2.43089, 1.33557, 1.1637
Dipole moment mu (Debye): 1.5667
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1229.4306
Zero-point vibrational energy (Hartree): 0.206262
Internal energy at 0 K (Hartree): -388.292771
Internal energy at 298.15 K (Hartree): -388.283427
Enthalpy at 298.15 K (Hartree): -388.282482
Free energy at 298.15 K (Hartree): -388.326597
Heat capacity at 298.15 K (cal/mol K): 35.67
Atomization energy at 0 K (kcal/mol): -2165.0277867461
Atomization energy at 298.15 K (kcal/mol): -2179.6060758341
Atomization enthalpy at 298.15 K (kcal/mol): -2192.646340363
Atomization free energy at 298.15 K (kcal/mol): -2010.257084459