Molecule SMILES: Cc1c(oc(=NC)[nH]1)C
Rotational constants A, B, C (GHz): 3.17604, 1.16617, 0.86709
Dipole moment mu (Debye): 3.6539
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1363.6919
Zero-point vibrational energy (Hartree): 0.157449
Internal energy at 0 K (Hartree): -419.245326
Internal energy at 298.15 K (Hartree): -419.23516
Enthalpy at 298.15 K (Hartree): -419.234216
Free energy at 298.15 K (Hartree): -419.28079
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1838.389899467
Atomization energy at 298.15 K (kcal/mol): -1848.896910163
Atomization enthalpy at 298.15 K (kcal/mol): -1859.565818181
Atomization free energy at 298.15 K (kcal/mol): -1710.772766628