Molecule SMILES: CC1C2CCCCC12O
Rotational constants A, B, C (GHz): 2.00277, 1.55513, 1.3242
Dipole moment mu (Debye): 1.324
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1155.9694
Zero-point vibrational energy (Hartree): 0.207257
Internal energy at 0 K (Hartree): -388.296092
Internal energy at 298.15 K (Hartree): -388.287088
Enthalpy at 298.15 K (Hartree): -388.286144
Free energy at 298.15 K (Hartree): -388.329114
Heat capacity at 298.15 K (cal/mol K): 35.891
Atomization energy at 0 K (kcal/mol): -2167.1117441351
Atomization energy at 298.15 K (kcal/mol): -2181.9033862831
Atomization enthalpy at 298.15 K (kcal/mol): -2194.944278321
Atomization free energy at 298.15 K (kcal/mol): -2011.8365246121