Molecule SMILES: COC12CC1OC2C
Rotational constants A, B, C (GHz): 3.13583, 1.84485, 1.44125
Dipole moment mu (Debye): 2.0771
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 935.4159
Zero-point vibrational energy (Hartree): 0.151746
Internal energy at 0 K (Hartree): -384.883885
Internal energy at 298.15 K (Hartree): -384.875602
Enthalpy at 298.15 K (Hartree): -384.874658
Free energy at 298.15 K (Hartree): -384.916516
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1676.3055797851
Atomization energy at 298.15 K (kcal/mol): -1687.105637184
Atomization enthalpy at 298.15 K (kcal/mol): -1697.182176706
Atomization free energy at 298.15 K (kcal/mol): -1556.3980225201