Molecule SMILES: OC1(C=O)C=CC2NC12
Rotational constants A, B, C (GHz): 3.29363, 1.35698, 1.26025
Dipole moment mu (Debye): 3.412
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1026.0567
Zero-point vibrational energy (Hartree): 0.124171
Internal energy at 0 K (Hartree): -437.860325
Internal energy at 298.15 K (Hartree): -437.852669
Enthalpy at 298.15 K (Hartree): -437.851725
Free energy at 298.15 K (Hartree): -437.89249
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1609.4118653671
Atomization energy at 298.15 K (kcal/mol): -1618.828265421
Atomization enthalpy at 298.15 K (kcal/mol): -1627.718185424
Atomization free energy at 298.15 K (kcal/mol): -1499.833106242