Molecule SMILES: C1OC11C2NC1C=C2
Rotational constants A, B, C (GHz): 4.14261, 2.14955, 1.94882
Dipole moment mu (Debye): 0.954
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 733.6905
Zero-point vibrational energy (Hartree): 0.120497
Internal energy at 0 K (Hartree): -362.578529
Internal energy at 298.15 K (Hartree): -362.572632
Enthalpy at 298.15 K (Hartree): -362.571688
Free energy at 298.15 K (Hartree): -362.608212
Heat capacity at 298.15 K (cal/mol K): 24.15
Atomization energy at 0 K (kcal/mol): -1473.106242914
Atomization energy at 298.15 K (kcal/mol): -1482.737878555
Atomization enthalpy at 298.15 K (kcal/mol): -1491.035430062
Atomization free energy at 298.15 K (kcal/mol): -1371.353148528