Molecule SMILES: C1C=CC2N=COCC12
Rotational constants A, B, C (GHz): 3.46727, 1.53703, 1.11855
Dipole moment mu (Debye): 2.2819
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1057.2805
Zero-point vibrational energy (Hartree): 0.151299
Internal energy at 0 K (Hartree): -401.961967
Internal energy at 298.15 K (Hartree): -401.955117
Enthalpy at 298.15 K (Hartree): -401.954173
Free energy at 298.15 K (Hartree): -401.993137
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1809.5263679941
Atomization energy at 298.15 K (kcal/mol): -1821.226273299
Atomization enthalpy at 298.15 K (kcal/mol): -1831.302185312
Atomization free energy at 298.15 K (kcal/mol): -1686.208299314