Molecule SMILES: O=C1CC2C3NC(=C1)C23
Rotational constants A, B, C (GHz): 3.7714, 1.5483, 1.28416
Dipole moment mu (Debye): 3.6824
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 960.7647
Zero-point vibrational energy (Hartree): 0.12517
Internal energy at 0 K (Hartree): -400.661679
Internal energy at 298.15 K (Hartree): -400.65492
Enthalpy at 298.15 K (Hartree): -400.653975
Free energy at 298.15 K (Hartree): -400.692816
Heat capacity at 298.15 K (cal/mol K): 27.356
Atomization energy at 0 K (kcal/mol): -1621.435565316
Atomization energy at 298.15 K (kcal/mol): -1631.4154684521
Atomization enthalpy at 298.15 K (kcal/mol): -1640.304760946
Atomization free energy at 298.15 K (kcal/mol): -1511.4677506111