Molecule SMILES: CC1CCC2CC1C2O
Rotational constants A, B, C (GHz): 2.28697, 1.53264, 1.21169
Dipole moment mu (Debye): 1.5549
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1162.988
Zero-point vibrational energy (Hartree): 0.207964
Internal energy at 0 K (Hartree): -388.291076
Internal energy at 298.15 K (Hartree): -388.282523
Enthalpy at 298.15 K (Hartree): -388.281579
Free energy at 298.15 K (Hartree): -388.32356
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -2163.964158991
Atomization energy at 298.15 K (kcal/mol): -2179.0388076981
Atomization enthalpy at 298.15 K (kcal/mol): -2192.079699736
Atomization free energy at 298.15 K (kcal/mol): -2008.3513396261