Molecule SMILES: NC12C3CCN=C1OC23
Rotational constants A, B, C (GHz): 2.50343, 1.89087, 1.64969
Dipole moment mu (Debye): 3.2107
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 907.1082
Zero-point vibrational energy (Hartree): 0.137469
Internal energy at 0 K (Hartree): -417.913762
Internal energy at 298.15 K (Hartree): -417.906615
Enthalpy at 298.15 K (Hartree): -417.905671
Free energy at 298.15 K (Hartree): -417.944809
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1630.673125305
Atomization energy at 298.15 K (kcal/mol): -1641.297480184
Atomization enthalpy at 298.15 K (kcal/mol): -1650.780396192
Atomization free energy at 298.15 K (kcal/mol): -1513.655246985