Molecule SMILES: CN=COc1ncon1
Rotational constants A, B, C (GHz): 7.08854, 0.79058, 0.71552
Dipole moment mu (Debye): 1.8031
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1502.9472
Zero-point vibrational energy (Hartree): 0.100464
Internal energy at 0 K (Hartree): -469.990549
Internal energy at 298.15 K (Hartree): -469.982492
Enthalpy at 298.15 K (Hartree): -469.981548
Free energy at 298.15 K (Hartree): -470.02474
Heat capacity at 298.15 K (cal/mol K): 27.523
Atomization energy at 0 K (kcal/mol): -1393.920254695
Atomization energy at 298.15 K (kcal/mol): -1401.306663134
Atomization enthalpy at 298.15 K (kcal/mol): -1409.010591127
Atomization free energy at 298.15 K (kcal/mol): -1298.367576738