Molecule SMILES: O=COC1C=CC2NC12
Rotational constants A, B, C (GHz): 3.39978, 1.2464, 1.13846
Dipole moment mu (Debye): 5.5367
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1089.8988
Zero-point vibrational energy (Hartree): 0.125232
Internal energy at 0 K (Hartree): -437.875544
Internal energy at 298.15 K (Hartree): -437.868026
Enthalpy at 298.15 K (Hartree): -437.867082
Free energy at 298.15 K (Hartree): -437.907998
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1618.9619248381
Atomization energy at 298.15 K (kcal/mol): -1628.464921134
Atomization enthalpy at 298.15 K (kcal/mol): -1637.354841137
Atomization free energy at 298.15 K (kcal/mol): -1509.5645158141