Molecule SMILES: C1C2C3N=COCC3N12
Rotational constants A, B, C (GHz): 2.96837, 1.85248, 1.55488
Dipole moment mu (Debye): 0.9498
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 892.8507
Zero-point vibrational energy (Hartree): 0.139437
Internal energy at 0 K (Hartree): -417.962338
Internal energy at 298.15 K (Hartree): -417.95566
Enthalpy at 298.15 K (Hartree): -417.954716
Free energy at 298.15 K (Hartree): -417.993402
Heat capacity at 298.15 K (cal/mol K): 26.567
Atomization energy at 0 K (kcal/mol): -1661.155002489
Atomization energy at 298.15 K (kcal/mol): -1672.0736590891
Atomization enthalpy at 298.15 K (kcal/mol): -1681.556575097
Atomization free energy at 298.15 K (kcal/mol): -1544.147791822