Molecule SMILES: O=C1NC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.72117, 1.58169, 1.38356
Dipole moment mu (Debye): 2.717
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 892.6733
Zero-point vibrational energy (Hartree): 0.114722
Internal energy at 0 K (Hartree): -416.704629
Internal energy at 298.15 K (Hartree): -416.698686
Enthalpy at 298.15 K (Hartree): -416.697742
Free energy at 298.15 K (Hartree): -416.734677
Heat capacity at 298.15 K (cal/mol K): 24.988
Atomization energy at 0 K (kcal/mol): -1499.782905522
Atomization energy at 298.15 K (kcal/mol): -1509.3856757491
Atomization enthalpy at 298.15 K (kcal/mol): -1517.682599747
Atomization free energy at 298.15 K (kcal/mol): -1395.509107483