Molecule SMILES: CC1C2C3OC2C13C
Rotational constants A, B, C (GHz): 3.29372, 2.18894, 1.64846
Dipole moment mu (Debye): 1.9927
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 848.2689
Zero-point vibrational energy (Hartree): 0.152784
Internal energy at 0 K (Hartree): -347.718529
Internal energy at 298.15 K (Hartree): -347.711221
Enthalpy at 298.15 K (Hartree): -347.710277
Free energy at 298.15 K (Hartree): -347.749563
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1709.219054344
Atomization energy at 298.15 K (kcal/mol): -1720.6315605271
Atomization enthalpy at 298.15 K (kcal/mol): -1730.708100049
Atomization free energy at 298.15 K (kcal/mol): -1588.5653888781