Molecule SMILES: CC12C3CC1(C3)NC2=O
Rotational constants A, B, C (GHz): 2.87057, 1.72128, 1.43078
Dipole moment mu (Debye): 3.1916
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 964.5893
Zero-point vibrational energy (Hartree): 0.147827
Internal energy at 0 K (Hartree): -401.849028
Internal energy at 298.15 K (Hartree): -401.841569
Enthalpy at 298.15 K (Hartree): -401.840625
Free energy at 298.15 K (Hartree): -401.880478
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1738.656129043
Atomization energy at 298.15 K (kcal/mol): -1749.9738813671
Atomization enthalpy at 298.15 K (kcal/mol): -1760.04979338
Atomization free energy at 298.15 K (kcal/mol): -1615.5137628831