Molecule SMILES: CC1(OCC=C1)C1CC1
Rotational constants A, B, C (GHz): 3.17989, 1.19192, 1.17354
Dipole moment mu (Debye): 1.3498
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1194.6335
Zero-point vibrational energy (Hartree): 0.18208
Internal energy at 0 K (Hartree): -387.081189
Internal energy at 298.15 K (Hartree): -387.072372
Enthalpy at 298.15 K (Hartree): -387.071428
Free energy at 298.15 K (Hartree): -387.114969
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -2032.600797422
Atomization energy at 298.15 K (kcal/mol): -2045.732678265
Atomization enthalpy at 298.15 K (kcal/mol): -2057.587578293
Atomization free energy at 298.15 K (kcal/mol): -1891.172191493