Molecule SMILES: N=C1OC2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.54151, 1.95442, 1.5354
Dipole moment mu (Debye): 4.5084
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 844.4087
Zero-point vibrational energy (Hartree): 0.11488
Internal energy at 0 K (Hartree): -416.733892
Internal energy at 298.15 K (Hartree): -416.727939
Enthalpy at 298.15 K (Hartree): -416.726995
Free energy at 298.15 K (Hartree): -416.7642
Heat capacity at 298.15 K (cal/mol K): 24.859
Atomization energy at 0 K (kcal/mol): -1518.1457013891
Atomization energy at 298.15 K (kcal/mol): -1527.742196526
Atomization enthalpy at 298.15 K (kcal/mol): -1536.039120524
Atomization free energy at 298.15 K (kcal/mol): -1414.03505569