Molecule SMILES: OC12CC3C1N3C2
Rotational constants A, B, C (GHz): 5.01147, 3.04663, 2.61469
Dipole moment mu (Debye): 2.1865
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 567.2721
Zero-point vibrational energy (Hartree): 0.114057
Internal energy at 0 K (Hartree): -324.500425
Internal energy at 298.15 K (Hartree): -324.494665
Enthalpy at 298.15 K (Hartree): -324.493721
Free energy at 298.15 K (Hartree): -324.529748
Heat capacity at 298.15 K (cal/mol K): 22.469
Atomization energy at 0 K (kcal/mol): -1327.943330926
Atomization energy at 298.15 K (kcal/mol): -1336.771755047
Atomization enthalpy at 298.15 K (kcal/mol): -1344.476938058
Atomization free energy at 298.15 K (kcal/mol): -1235.091451705