Molecule SMILES: C1OC1C1CC=CC1
Rotational constants A, B, C (GHz): 4.76904, 1.4162, 1.22122
Dipole moment mu (Debye): 1.7426
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1010.4677
Zero-point vibrational energy (Hartree): 0.154866
Internal energy at 0 K (Hartree): -347.792254
Internal energy at 298.15 K (Hartree): -347.784948
Enthalpy at 298.15 K (Hartree): -347.784004
Free energy at 298.15 K (Hartree): -347.824424
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1755.4821553691
Atomization energy at 298.15 K (kcal/mol): -1766.89591657
Atomization enthalpy at 298.15 K (kcal/mol): -1776.972456092
Atomization free energy at 298.15 K (kcal/mol): -1635.541340127