Molecule SMILES: CC1(CCOCC=C1)C
Rotational constants A, B, C (GHz): 2.53718, 1.33084, 1.112
Dipole moment mu (Debye): 1.194
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1235.8234
Zero-point vibrational energy (Hartree): 0.206124
Internal energy at 0 K (Hartree): -388.295473
Internal energy at 298.15 K (Hartree): -388.286235
Enthalpy at 298.15 K (Hartree): -388.285291
Free energy at 298.15 K (Hartree): -388.329027
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2166.7233160641
Atomization energy at 298.15 K (kcal/mol): -2181.368121106
Atomization enthalpy at 298.15 K (kcal/mol): -2194.409013144
Atomization free energy at 298.15 K (kcal/mol): -2011.7819313291