Molecule SMILES: CC1C2CCCC12C=O
Rotational constants A, B, C (GHz): 2.34424, 1.41393, 1.17334
Dipole moment mu (Debye): 3.2442
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1170.8172
Zero-point vibrational energy (Hartree): 0.183233
Internal energy at 0 K (Hartree): -387.113304
Internal energy at 298.15 K (Hartree): -387.104418
Enthalpy at 298.15 K (Hartree): -387.103474
Free energy at 298.15 K (Hartree): -387.146887
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -2052.7532489571
Atomization energy at 298.15 K (kcal/mol): -2065.8418316791
Atomization enthalpy at 298.15 K (kcal/mol): -2077.696731707
Atomization free energy at 298.15 K (kcal/mol): -1911.2010237551