Molecule SMILES: CC1C2COC1C2C
Rotational constants A, B, C (GHz): 3.16432, 1.97705, 1.63518
Dipole moment mu (Debye): 1.6676
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 904.7566
Zero-point vibrational energy (Hartree): 0.178324
Internal energy at 0 K (Hartree): -348.986509
Internal energy at 298.15 K (Hartree): -348.978962
Enthalpy at 298.15 K (Hartree): -348.978018
Free energy at 298.15 K (Hartree): -349.017812
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1877.03629625
Atomization energy at 298.15 K (kcal/mol): -1890.0759332701
Atomization enthalpy at 298.15 K (kcal/mol): -1901.338464802
Atomization free energy at 298.15 K (kcal/mol): -1743.180468933