Molecule SMILES: C1C2OC3=C(NC=C3)C12
Rotational constants A, B, C (GHz): 4.01365, 1.60679, 1.25273
Dipole moment mu (Debye): 2.7911
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.1774
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 968.2665
Zero-point vibrational energy (Hartree): 0.127539
Internal energy at 0 K (Hartree): -400.750733
Internal energy at 298.15 K (Hartree): -400.744208
Enthalpy at 298.15 K (Hartree): -400.743264
Free energy at 298.15 K (Hartree): -400.781363
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1677.3177518021
Atomization energy at 298.15 K (kcal/mol): -1687.444492044
Atomization enthalpy at 298.15 K (kcal/mol): -1696.334412047
Atomization free energy at 298.15 K (kcal/mol): -1567.031790034