Molecule SMILES: O=C1C=CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.00475, 1.53954, 1.13495
Dipole moment mu (Debye): 5.1519
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1052.3318
Zero-point vibrational energy (Hartree): 0.126855
Internal energy at 0 K (Hartree): -400.743406
Internal energy at 298.15 K (Hartree): -400.736238
Enthalpy at 298.15 K (Hartree): -400.735294
Free energy at 298.15 K (Hartree): -400.775637
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1672.719993359
Atomization energy at 298.15 K (kcal/mol): -1682.4432453141
Atomization enthalpy at 298.15 K (kcal/mol): -1691.333165317
Atomization free energy at 298.15 K (kcal/mol): -1563.4386735