Molecule SMILES: CCC1OCC(C)=C1
Rotational constants A, B, C (GHz): 5.18814, 1.19767, 1.04957
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1197.6177
Zero-point vibrational energy (Hartree): 0.176163
Internal energy at 0 K (Hartree): -349.023237
Internal energy at 298.15 K (Hartree): -349.014418
Enthalpy at 298.15 K (Hartree): -349.013474
Free energy at 298.15 K (Hartree): -349.056769
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1900.083446802
Atomization energy at 298.15 K (kcal/mol): -1912.324892374
Atomization enthalpy at 298.15 K (kcal/mol): -1923.587423906
Atomization free energy at 298.15 K (kcal/mol): -1767.626337046