Molecule SMILES: CC1C2C3OC1C23C
Rotational constants A, B, C (GHz): 4.13032, 1.82181, 1.64377
Dipole moment mu (Debye): 1.8782
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 874.3057
Zero-point vibrational energy (Hartree): 0.153527
Internal energy at 0 K (Hartree): -347.744848
Internal energy at 298.15 K (Hartree): -347.737515
Enthalpy at 298.15 K (Hartree): -347.736571
Free energy at 298.15 K (Hartree): -347.775966
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1725.734463715
Atomization energy at 298.15 K (kcal/mol): -1737.131282173
Atomization enthalpy at 298.15 K (kcal/mol): -1747.207821695
Atomization free energy at 298.15 K (kcal/mol): -1605.133509005