Molecule SMILES: CC1C2(C)CC2C11CO1
Rotational constants A, B, C (GHz): 2.57869, 1.41174, 1.19856
Dipole moment mu (Debye): 1.7895
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1159.7634
Zero-point vibrational energy (Hartree): 0.181012
Internal energy at 0 K (Hartree): -387.048256
Internal energy at 298.15 K (Hartree): -387.039294
Enthalpy at 298.15 K (Hartree): -387.038349
Free energy at 298.15 K (Hartree): -387.081365
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -2011.935043525
Atomization energy at 298.15 K (kcal/mol): -2024.9759355631
Atomization enthalpy at 298.15 K (kcal/mol): -2036.830208082
Atomization free energy at 298.15 K (kcal/mol): -1870.0853790571