Molecule SMILES: CC1(CC2OC12)C(N)=O
Rotational constants A, B, C (GHz): 2.93786, 1.30479, 1.25638
Dipole moment mu (Debye): 3.6713
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1082.4278
Zero-point vibrational energy (Hartree): 0.146052
Internal energy at 0 K (Hartree): -439.079629
Internal energy at 298.15 K (Hartree): -439.070622
Enthalpy at 298.15 K (Hartree): -439.069678
Free energy at 298.15 K (Hartree): -439.113645
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1746.6844791891
Atomization energy at 298.15 K (kcal/mol): -1757.0302200721
Atomization enthalpy at 298.15 K (kcal/mol): -1767.1061320851
Atomization free energy at 298.15 K (kcal/mol): -1624.8962774511