Molecule SMILES: C1C2C3N=C4OC1C4C23
Rotational constants A, B, C (GHz): 3.12126, 2.32028, 1.94917
Dipole moment mu (Debye): 3.6237
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 763.5215
Zero-point vibrational energy (Hartree): 0.12769
Internal energy at 0 K (Hartree): -400.695008
Internal energy at 298.15 K (Hartree): -400.689538
Enthalpy at 298.15 K (Hartree): -400.688594
Free energy at 298.15 K (Hartree): -400.724434
Heat capacity at 298.15 K (cal/mol K): 24.179
Atomization energy at 0 K (kcal/mol): -1642.349812777
Atomization energy at 298.15 K (kcal/mol): -1653.1385750141
Atomization enthalpy at 298.15 K (kcal/mol): -1662.028495017
Atomization free energy at 298.15 K (kcal/mol): -1531.308330173