Molecule SMILES: O=C1C2C3NC1C=CC23
Rotational constants A, B, C (GHz): 2.6696, 1.98355, 1.80996
Dipole moment mu (Debye): 3.702
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 841.9671
Zero-point vibrational energy (Hartree): 0.128136
Internal energy at 0 K (Hartree): -400.760809
Internal energy at 298.15 K (Hartree): -400.754717
Enthalpy at 298.15 K (Hartree): -400.753773
Free energy at 298.15 K (Hartree): -400.790982
Heat capacity at 298.15 K (cal/mol K): 25.855
Atomization energy at 0 K (kcal/mol): -1683.640532486
Atomization energy at 298.15 K (kcal/mol): -1694.038984125
Atomization enthalpy at 298.15 K (kcal/mol): -1702.928904128
Atomization free energy at 298.15 K (kcal/mol): -1573.067799105