Molecule SMILES: OC12C3C4N=C1OC2C34
Rotational constants A, B, C (GHz): 2.81766, 2.28085, 1.87391
Dipole moment mu (Debye): 2.6558
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1451
Electronic spatial extent r2 (Bohr^2): 768.3345
Zero-point vibrational energy (Hartree): 0.099973
Internal energy at 0 K (Hartree): -436.540773
Internal energy at 298.15 K (Hartree): -436.534539
Enthalpy at 298.15 K (Hartree): -436.533595
Free energy at 298.15 K (Hartree): -436.570843
Heat capacity at 298.15 K (cal/mol K): 26.199
Atomization energy at 0 K (kcal/mol): -1409.232729313
Atomization energy at 298.15 K (kcal/mol): -1417.764341677
Atomization enthalpy at 298.15 K (kcal/mol): -1425.46826967
Atomization free energy at 298.15 K (kcal/mol): -1311.710300605