Molecule SMILES: CC1C2CC1C(CO)C2
Rotational constants A, B, C (GHz): 3.19737, 1.09046, 0.99928
Dipole moment mu (Debye): 1.3571
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1317.3559
Zero-point vibrational energy (Hartree): 0.207498
Internal energy at 0 K (Hartree): -388.277391
Internal energy at 298.15 K (Hartree): -388.268587
Enthalpy at 298.15 K (Hartree): -388.267643
Free energy at 298.15 K (Hartree): -388.310609
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2155.3766983261
Atomization energy at 298.15 K (kcal/mol): -2170.2938422741
Atomization enthalpy at 298.15 K (kcal/mol): -2183.334734312
Atomization free energy at 298.15 K (kcal/mol): -2000.2244705671