Molecule SMILES: CC1NC=C(C=O)C1C
Rotational constants A, B, C (GHz): 2.73976, 1.3197, 0.98305
Dipole moment mu (Debye): 5.2966
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1233.7531
Zero-point vibrational energy (Hartree): 0.171377
Internal energy at 0 K (Hartree): -403.183882
Internal energy at 298.15 K (Hartree): -403.174875
Enthalpy at 298.15 K (Hartree): -403.173931
Free energy at 298.15 K (Hartree): -403.217455
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1948.437407815
Atomization energy at 298.15 K (kcal/mol): -1960.560881695
Atomization enthalpy at 298.15 K (kcal/mol): -1971.822785718
Atomization free energy at 298.15 K (kcal/mol): -1813.25628149