Molecule SMILES: C1C2NC2C=CC2OC12
Rotational constants A, B, C (GHz): 3.09399, 1.59833, 1.18092
Dipole moment mu (Debye): 3.0259
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1035.2255
Zero-point vibrational energy (Hartree): 0.15038
Internal energy at 0 K (Hartree): -401.905375
Internal energy at 298.15 K (Hartree): -401.898382
Enthalpy at 298.15 K (Hartree): -401.897437
Free energy at 298.15 K (Hartree): -401.936515
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1774.014378666
Atomization energy at 298.15 K (kcal/mol): -1785.6245501841
Atomization enthalpy at 298.15 K (kcal/mol): -1795.699834688
Atomization free energy at 298.15 K (kcal/mol): -1650.677484716