Molecule SMILES: O=C1C2C3C4CN2C1C34
Rotational constants A, B, C (GHz): 3.96964, 1.73474, 1.62131
Dipole moment mu (Debye): 3.5486
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 847.3361
Zero-point vibrational energy (Hartree): 0.127871
Internal energy at 0 K (Hartree): -400.729499
Internal energy at 298.15 K (Hartree): -400.723759
Enthalpy at 298.15 K (Hartree): -400.722815
Free energy at 298.15 K (Hartree): -400.759438
Heat capacity at 298.15 K (cal/mol K): 24.451
Atomization energy at 0 K (kcal/mol): -1663.993225696
Atomization energy at 298.15 K (kcal/mol): -1674.612560503
Atomization enthalpy at 298.15 K (kcal/mol): -1683.502480506
Atomization free energy at 298.15 K (kcal/mol): -1553.273655209