Molecule SMILES: CCC1C2CC2CC1O
Rotational constants A, B, C (GHz): 2.62543, 1.34266, 1.10777
Dipole moment mu (Debye): 1.6097
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1226.2091
Zero-point vibrational energy (Hartree): 0.206613
Internal energy at 0 K (Hartree): -388.293154
Internal energy at 298.15 K (Hartree): -388.283842
Enthalpy at 298.15 K (Hartree): -388.282898
Free energy at 298.15 K (Hartree): -388.327146
Heat capacity at 298.15 K (cal/mol K): 35.977
Atomization energy at 0 K (kcal/mol): -2165.2681226931
Atomization energy at 298.15 K (kcal/mol): -2179.8664920691
Atomization enthalpy at 298.15 K (kcal/mol): -2192.907384107
Atomization free energy at 298.15 K (kcal/mol): -2010.6015869001