Molecule SMILES: C1OC1C1C=CC2NC12
Rotational constants A, B, C (GHz): 3.83255, 1.2135, 1.02177
Dipole moment mu (Debye): 1.8399
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1168.5736
Zero-point vibrational energy (Hartree): 0.149211
Internal energy at 0 K (Hartree): -401.898188
Internal energy at 298.15 K (Hartree): -401.890755
Enthalpy at 298.15 K (Hartree): -401.889811
Free energy at 298.15 K (Hartree): -401.930492
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1769.5044714831
Atomization energy at 298.15 K (kcal/mol): -1780.8385390411
Atomization enthalpy at 298.15 K (kcal/mol): -1790.914451054
Atomization free energy at 298.15 K (kcal/mol): -1646.897998009