Molecule SMILES: CC1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.19389, 2.44408, 2.04197
Dipole moment mu (Debye): 1.5865
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 766.7602
Zero-point vibrational energy (Hartree): 0.155856
Internal energy at 0 K (Hartree): -347.777293
Internal energy at 298.15 K (Hartree): -347.770701
Enthalpy at 298.15 K (Hartree): -347.769757
Free energy at 298.15 K (Hartree): -347.807781
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1746.09399322
Atomization energy at 298.15 K (kcal/mol): -1757.955795847
Atomization enthalpy at 298.15 K (kcal/mol): -1768.032335369
Atomization free energy at 298.15 K (kcal/mol): -1625.09770784