Molecule SMILES: CN=COc1ccno1
Rotational constants A, B, C (GHz): 6.6836, 0.79706, 0.71635
Dipole moment mu (Debye): 0.7675
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1521.2141
Zero-point vibrational energy (Hartree): 0.111674
Internal energy at 0 K (Hartree): -453.926671
Internal energy at 298.15 K (Hartree): -453.91836
Enthalpy at 298.15 K (Hartree): -453.917415
Free energy at 298.15 K (Hartree): -453.961224
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1502.4404061371
Atomization energy at 298.15 K (kcal/mol): -1510.556607543
Atomization enthalpy at 298.15 K (kcal/mol): -1518.852904032
Atomization free energy at 298.15 K (kcal/mol): -1400.737512471