Molecule SMILES: CCC1=NC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.21711, 1.11692, 0.87363
Dipole moment mu (Debye): 2.987
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1353.1851
Zero-point vibrational energy (Hartree): 0.159172
Internal energy at 0 K (Hartree): -419.278917
Internal energy at 298.15 K (Hartree): -419.269605
Enthalpy at 298.15 K (Hartree): -419.268661
Free energy at 298.15 K (Hartree): -419.313423
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1859.468554286
Atomization energy at 298.15 K (kcal/mol): -1870.5114576681
Atomization enthalpy at 298.15 K (kcal/mol): -1881.180365686
Atomization free energy at 298.15 K (kcal/mol): -1731.2502678251