Molecule SMILES: CC1(C)C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.06764, 1.65431, 1.27037
Dipole moment mu (Debye): 2.6794
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1117.4331
Zero-point vibrational energy (Hartree): 0.180283
Internal energy at 0 K (Hartree): -387.075587
Internal energy at 298.15 K (Hartree): -387.066245
Enthalpy at 298.15 K (Hartree): -387.065301
Free energy at 298.15 K (Hartree): -387.110671
Heat capacity at 298.15 K (cal/mol K): 35.288
Atomization energy at 0 K (kcal/mol): -2029.085492004
Atomization energy at 298.15 K (kcal/mol): -2041.8879306221
Atomization enthalpy at 298.15 K (kcal/mol): -2053.74283065
Atomization free energy at 298.15 K (kcal/mol): -1888.4751578111