Molecule SMILES: CNC(=NC1CC1)C=O
Rotational constants A, B, C (GHz): 2.4616, 1.02324, 0.77049
Dipole moment mu (Debye): 0.71
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 1499.2895
Zero-point vibrational energy (Hartree): 0.157331
Internal energy at 0 K (Hartree): -419.199906
Internal energy at 298.15 K (Hartree): -419.189856
Enthalpy at 298.15 K (Hartree): -419.188911
Free energy at 298.15 K (Hartree): -419.235972
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1809.888440687
Atomization energy at 298.15 K (kcal/mol): -1820.468242427
Atomization enthalpy at 298.15 K (kcal/mol): -1831.136522936
Atomization free energy at 298.15 K (kcal/mol): -1682.649068266