Molecule SMILES: COC1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.6256, 1.17205, 0.98888
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1259.3099
Zero-point vibrational energy (Hartree): 0.183777
Internal energy at 0 K (Hartree): -424.215399
Internal energy at 298.15 K (Hartree): -424.206884
Enthalpy at 298.15 K (Hartree): -424.20594
Free energy at 298.15 K (Hartree): -424.248698
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1980.1429275491
Atomization energy at 298.15 K (kcal/mol): -1993.463688601
Atomization enthalpy at 298.15 K (kcal/mol): -2005.318588629
Atomization free energy at 298.15 K (kcal/mol): -1838.1564661191