Molecule SMILES: C1C2OC3=CON=C3C12
Rotational constants A, B, C (GHz): 4.14668, 1.61986, 1.2693
Dipole moment mu (Debye): 3.0892
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 925.3434
Zero-point vibrational energy (Hartree): 0.103259
Internal energy at 0 K (Hartree): -436.643521
Internal energy at 298.15 K (Hartree): -436.637555
Enthalpy at 298.15 K (Hartree): -436.636611
Free energy at 298.15 K (Hartree): -436.673754
Heat capacity at 298.15 K (cal/mol K): 24.389
Atomization energy at 0 K (kcal/mol): -1473.7080240451
Atomization energy at 298.15 K (kcal/mol): -1482.407808821
Atomization enthalpy at 298.15 K (kcal/mol): -1490.111736814
Atomization free energy at 298.15 K (kcal/mol): -1376.287879304