Molecule SMILES: CC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.98342, 2.15879, 1.58638
Dipole moment mu (Debye): 1.7179
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 871.6084
Zero-point vibrational energy (Hartree): 0.153491
Internal energy at 0 K (Hartree): -347.753041
Internal energy at 298.15 K (Hartree): -347.745705
Enthalpy at 298.15 K (Hartree): -347.744761
Free energy at 298.15 K (Hartree): -347.784261
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1730.875644952
Atomization energy at 298.15 K (kcal/mol): -1742.2705808831
Atomization enthalpy at 298.15 K (kcal/mol): -1752.347120405
Atomization free energy at 298.15 K (kcal/mol): -1610.3386961601