Molecule SMILES: CCCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.03817, 0.89117, 0.7543
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1606.8115
Zero-point vibrational energy (Hartree): 0.204796
Internal energy at 0 K (Hartree): -388.268307
Internal energy at 298.15 K (Hartree): -388.258604
Enthalpy at 298.15 K (Hartree): -388.25766
Free energy at 298.15 K (Hartree): -388.303461
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -2149.6764065701
Atomization energy at 298.15 K (kcal/mol): -2164.0294199271
Atomization enthalpy at 298.15 K (kcal/mol): -2177.070311965
Atomization free energy at 298.15 K (kcal/mol): -1995.7390362351