Molecule SMILES: Cc1cn[nH]c1NC=O
Rotational constants A, B, C (GHz): 3.04341, 1.32772, 0.92979
Dipole moment mu (Debye): 4.693
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1200.2287
Zero-point vibrational energy (Hartree): 0.125949
Internal energy at 0 K (Hartree): -434.120484
Internal energy at 298.15 K (Hartree): -434.11202
Enthalpy at 298.15 K (Hartree): -434.111076
Free energy at 298.15 K (Hartree): -434.154922
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1611.788869459
Atomization energy at 298.15 K (kcal/mol): -1620.697614732
Atomization enthalpy at 298.15 K (kcal/mol): -1629.5875347351
Atomization free energy at 298.15 K (kcal/mol): -1503.276248125