Molecule SMILES: O=CCOC1CC2CC12
Rotational constants A, B, C (GHz): 5.18069, 0.74307, 0.7122
Dipole moment mu (Debye): 3.0833
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1589.392
Zero-point vibrational energy (Hartree): 0.15738
Internal energy at 0 K (Hartree): -422.990002
Internal energy at 298.15 K (Hartree): -422.981096
Enthalpy at 298.15 K (Hartree): -422.980151
Free energy at 298.15 K (Hartree): -423.025184
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1839.0469013901
Atomization energy at 298.15 K (kcal/mol): -1850.345200935
Atomization enthalpy at 298.15 K (kcal/mol): -1861.013481444
Atomization free energy at 298.15 K (kcal/mol): -1711.613001179