Molecule SMILES: CC12OC1C1NC1C=C2
Rotational constants A, B, C (GHz): 3.25683, 1.6113, 1.26879
Dipole moment mu (Debye): 3.0572
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1019.943
Zero-point vibrational energy (Hartree): 0.14882
Internal energy at 0 K (Hartree): -401.915289
Internal energy at 298.15 K (Hartree): -401.907863
Enthalpy at 298.15 K (Hartree): -401.906918
Free energy at 298.15 K (Hartree): -401.946754
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1780.235502892
Atomization energy at 298.15 K (kcal/mol): -1791.573963013
Atomization enthalpy at 298.15 K (kcal/mol): -1801.649247517
Atomization free energy at 298.15 K (kcal/mol): -1657.102549367