Molecule SMILES: CC1C2CCCC12CO
Rotational constants A, B, C (GHz): 2.33249, 1.32689, 1.14584
Dipole moment mu (Debye): 1.2674
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1233.5694
Zero-point vibrational energy (Hartree): 0.206624
Internal energy at 0 K (Hartree): -388.290682
Internal energy at 298.15 K (Hartree): -388.28112
Enthalpy at 298.15 K (Hartree): -388.280176
Free energy at 298.15 K (Hartree): -388.32496
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -2163.7169204451
Atomization energy at 298.15 K (kcal/mol): -2178.1584125711
Atomization enthalpy at 298.15 K (kcal/mol): -2191.199304609
Atomization free energy at 298.15 K (kcal/mol): -2009.229852226