Molecule SMILES: C1OC1C1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.2099, 1.15917, 1.08803
Dipole moment mu (Debye): 1.9248
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1161.0147
Zero-point vibrational energy (Hartree): 0.160631
Internal energy at 0 K (Hartree): -385.808844
Internal energy at 298.15 K (Hartree): -385.801642
Enthalpy at 298.15 K (Hartree): -385.800698
Free energy at 298.15 K (Hartree): -385.841003
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1862.0444787311
Atomization energy at 298.15 K (kcal/mol): -1874.4126811211
Atomization enthalpy at 298.15 K (kcal/mol): -1885.081589139
Atomization free energy at 298.15 K (kcal/mol): -1732.9696424851