Molecule SMILES: CN1C2C1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.15005, 1.46744, 1.28309
Dipole moment mu (Debye): 4.5448
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1029.6794
Zero-point vibrational energy (Hartree): 0.136527
Internal energy at 0 K (Hartree): -417.958522
Internal energy at 298.15 K (Hartree): -417.951113
Enthalpy at 298.15 K (Hartree): -417.950169
Free energy at 298.15 K (Hartree): -417.990182
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1658.7604281451
Atomization energy at 298.15 K (kcal/mol): -1669.2203756661
Atomization enthalpy at 298.15 K (kcal/mol): -1678.703291674
Atomization free energy at 298.15 K (kcal/mol): -1542.127212842