Molecule SMILES: O=CC1C2COC12
Rotational constants A, B, C (GHz): 6.34439, 1.92592, 1.85795
Dipole moment mu (Debye): 3.413
Isotropic polarizability alpha (Bohr^3): 54.62
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 695.9656
Zero-point vibrational energy (Hartree): 0.101444
Internal energy at 0 K (Hartree): -344.408452
Internal energy at 298.15 K (Hartree): -344.402404
Enthalpy at 298.15 K (Hartree): -344.40146
Free energy at 298.15 K (Hartree): -344.43855
Heat capacity at 298.15 K (cal/mol K): 21.94
Atomization energy at 0 K (kcal/mol): -1282.5003841641
Atomization energy at 298.15 K (kcal/mol): -1290.259532949
Atomization enthalpy at 298.15 K (kcal/mol): -1297.371719955
Atomization free energy at 298.15 K (kcal/mol): -1196.872388551