Molecule SMILES: CC1C2COC12
Rotational constants A, B, C (GHz): 6.35478, 3.46444, 3.31917
Dipole moment mu (Debye): 1.6332
Isotropic polarizability alpha (Bohr^3): 52.65
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 493.3705
Zero-point vibrational energy (Hartree): 0.120159
Internal energy at 0 K (Hartree): -270.384937
Internal energy at 298.15 K (Hartree): -270.379379
Enthalpy at 298.15 K (Hartree): -270.378435
Free energy at 298.15 K (Hartree): -270.413623
Heat capacity at 298.15 K (cal/mol K): 20.81
Atomization energy at 0 K (kcal/mol): -1307.925793826
Atomization energy at 298.15 K (kcal/mol): -1316.880974765
Atomization enthalpy at 298.15 K (kcal/mol): -1324.586785285
Atomization free energy at 298.15 K (kcal/mol): -1217.42393581