Molecule SMILES: CC1=NC(C(=O)N1)(C)C
Rotational constants A, B, C (GHz): 2.50384, 1.45555, 1.15759
Dipole moment mu (Debye): 2.9074
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1152.8774
Zero-point vibrational energy (Hartree): 0.158216
Internal energy at 0 K (Hartree): -419.283375
Internal energy at 298.15 K (Hartree): -419.273933
Enthalpy at 298.15 K (Hartree): -419.272989
Free energy at 298.15 K (Hartree): -419.317117
Heat capacity at 298.15 K (cal/mol K): 35.035
Atomization energy at 0 K (kcal/mol): -1862.265989408
Atomization energy at 298.15 K (kcal/mol): -1873.2273166201
Atomization enthalpy at 298.15 K (kcal/mol): -1883.896224638
Atomization free energy at 298.15 K (kcal/mol): -1733.568286071