Molecule SMILES: CC1NC=CC(=O)C1C
Rotational constants A, B, C (GHz): 2.11566, 1.7859, 1.17308
Dipole moment mu (Debye): 5.0283
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1113.4227
Zero-point vibrational energy (Hartree): 0.172016
Internal energy at 0 K (Hartree): -403.195551
Internal energy at 298.15 K (Hartree): -403.186713
Enthalpy at 298.15 K (Hartree): -403.185768
Free energy at 298.15 K (Hartree): -403.22865
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1955.7598103361
Atomization energy at 298.15 K (kcal/mol): -1967.9893332371
Atomization enthalpy at 298.15 K (kcal/mol): -1979.250609751
Atomization free energy at 298.15 K (kcal/mol): -1820.2812447451