Molecule SMILES: CCC1=CCOC12CC2
Rotational constants A, B, C (GHz): 2.20972, 1.5715, 1.07729
Dipole moment mu (Debye): 1.611
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1208.7979
Zero-point vibrational energy (Hartree): 0.181953
Internal energy at 0 K (Hartree): -387.0855
Internal energy at 298.15 K (Hartree): -387.076485
Enthalpy at 298.15 K (Hartree): -387.075541
Free energy at 298.15 K (Hartree): -387.119462
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -2035.3059887211
Atomization energy at 298.15 K (kcal/mol): -2048.3136227821
Atomization enthalpy at 298.15 K (kcal/mol): -2060.16852281
Atomization free energy at 298.15 K (kcal/mol): -1893.9915894301