Molecule SMILES: C1OC11CC=C2CCC12
Rotational constants A, B, C (GHz): 3.05397, 1.52976, 1.158
Dipole moment mu (Debye): 1.9869
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1084.4076
Zero-point vibrational energy (Hartree): 0.160259
Internal energy at 0 K (Hartree): -385.851108
Internal energy at 298.15 K (Hartree): -385.843667
Enthalpy at 298.15 K (Hartree): -385.842723
Free energy at 298.15 K (Hartree): -385.882971
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1888.5655191071
Atomization energy at 298.15 K (kcal/mol): -1900.7837468461
Atomization enthalpy at 298.15 K (kcal/mol): -1911.452654864
Atomization free energy at 298.15 K (kcal/mol): -1759.3049401971