Molecule SMILES: CC(C)C1=CNC(=O)C1
Rotational constants A, B, C (GHz): 3.48585, 0.93905, 0.886
Dipole moment mu (Debye): 3.474
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1407.3615
Zero-point vibrational energy (Hartree): 0.170307
Internal energy at 0 K (Hartree): -403.207971
Internal energy at 298.15 K (Hartree): -403.19853
Enthalpy at 298.15 K (Hartree): -403.197586
Free energy at 298.15 K (Hartree): -403.24255
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1963.553472116
Atomization energy at 298.15 K (kcal/mol): -1975.4046070901
Atomization enthalpy at 298.15 K (kcal/mol): -1986.666511113
Atomization free energy at 298.15 K (kcal/mol): -1829.0036198451