Molecule SMILES: CC1(C)N2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.37289, 1.4183, 1.30053
Dipole moment mu (Debye): 1.9558
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1114.7273
Zero-point vibrational energy (Hartree): 0.169324
Internal energy at 0 K (Hartree): -403.072482
Internal energy at 298.15 K (Hartree): -403.063254
Enthalpy at 298.15 K (Hartree): -403.062309
Free energy at 298.15 K (Hartree): -403.106999
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1878.532905215
Atomization energy at 298.15 K (kcal/mol): -1890.517699606
Atomization enthalpy at 298.15 K (kcal/mol): -1901.77897612
Atomization free energy at 298.15 K (kcal/mol): -1743.944147386