Molecule SMILES: OC1CC2CC2CC1O
Rotational constants A, B, C (GHz): 2.56831, 1.50393, 1.23731
Dipole moment mu (Debye): 1.9797
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1099.3867
Zero-point vibrational energy (Hartree): 0.184857
Internal energy at 0 K (Hartree): -424.225589
Internal energy at 298.15 K (Hartree): -424.217378
Enthalpy at 298.15 K (Hartree): -424.216434
Free energy at 298.15 K (Hartree): -424.257828
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1986.5372442591
Atomization energy at 298.15 K (kcal/mol): -2000.0487680471
Atomization enthalpy at 298.15 K (kcal/mol): -2011.903668075
Atomization free energy at 298.15 K (kcal/mol): -1843.8856232891