Molecule SMILES: N=COC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.9902, 1.17398, 1.05564
Dipole moment mu (Debye): 2.1183
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1154.3921
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -417.902059
Internal energy at 298.15 K (Hartree): -417.894468
Enthalpy at 298.15 K (Hartree): -417.893524
Free energy at 298.15 K (Hartree): -417.935153
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1623.329387478
Atomization energy at 298.15 K (kcal/mol): -1633.675128361
Atomization enthalpy at 298.15 K (kcal/mol): -1643.158044369
Atomization free energy at 298.15 K (kcal/mol): -1507.596020081