Molecule SMILES: CC1OCC11CCC1O
Rotational constants A, B, C (GHz): 2.30534, 1.37482, 1.28122
Dipole moment mu (Debye): 2.9963
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1148.1409
Zero-point vibrational energy (Hartree): 0.181619
Internal energy at 0 K (Hartree): -424.195883
Internal energy at 298.15 K (Hartree): -424.186706
Enthalpy at 298.15 K (Hartree): -424.185762
Free energy at 298.15 K (Hartree): -424.229828
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -1967.8964619051
Atomization energy at 298.15 K (kcal/mol): -1980.8018119991
Atomization enthalpy at 298.15 K (kcal/mol): -1992.656712027
Atomization free energy at 298.15 K (kcal/mol): -1826.3153712891