Molecule SMILES: OC12CN3C1C1NC1C23
Rotational constants A, B, C (GHz): 2.99302, 2.02458, 1.60593
Dipole moment mu (Debye): 2.554
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 862.171
Zero-point vibrational energy (Hartree): 0.139028
Internal energy at 0 K (Hartree): -417.907946
Internal energy at 298.15 K (Hartree): -417.901741
Enthalpy at 298.15 K (Hartree): -417.900797
Free energy at 298.15 K (Hartree): -417.938074
Heat capacity at 298.15 K (cal/mol K): 26.887
Atomization energy at 0 K (kcal/mol): -1627.023532961
Atomization energy at 298.15 K (kcal/mol): -1638.239001318
Atomization enthalpy at 298.15 K (kcal/mol): -1647.721917326
Atomization free energy at 298.15 K (kcal/mol): -1509.42897387