Molecule SMILES: CC1(C)C2NC(=O)C12
Rotational constants A, B, C (GHz): 4.03838, 1.61745, 1.52228
Dipole moment mu (Debye): 3.9149
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 903.8798
Zero-point vibrational energy (Hartree): 0.141698
Internal energy at 0 K (Hartree): -363.863513
Internal energy at 298.15 K (Hartree): -363.855838
Enthalpy at 298.15 K (Hartree): -363.854893
Free energy at 298.15 K (Hartree): -363.894965
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1651.593647856
Atomization energy at 298.15 K (kcal/mol): -1661.886677983
Atomization enthalpy at 298.15 K (kcal/mol): -1671.369593991
Atomization free energy at 298.15 K (kcal/mol): -1537.5796551191