Molecule SMILES: CC1C2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 3.73743, 1.70131, 1.55833
Dipole moment mu (Debye): 1.4237
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 917.6722
Zero-point vibrational energy (Hartree): 0.162625
Internal energy at 0 K (Hartree): -385.871801
Internal energy at 298.15 K (Hartree): -385.865481
Enthalpy at 298.15 K (Hartree): -385.864537
Free energy at 298.15 K (Hartree): -385.902123
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1901.5505628441
Atomization energy at 298.15 K (kcal/mol): -1914.4722281721
Atomization enthalpy at 298.15 K (kcal/mol): -1925.14113619
Atomization free energy at 298.15 K (kcal/mol): -1771.3229925651