Molecule SMILES: OC12CC3C4NC4C1C23
Rotational constants A, B, C (GHz): 3.37935, 1.61256, 1.49848
Dipole moment mu (Debye): 1.8369
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 934.7093
Zero-point vibrational energy (Hartree): 0.150043
Internal energy at 0 K (Hartree): -401.881045
Internal energy at 298.15 K (Hartree): -401.874371
Enthalpy at 298.15 K (Hartree): -401.873427
Free energy at 298.15 K (Hartree): -401.911596
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1758.747084696
Atomization energy at 298.15 K (kcal/mol): -1770.557431585
Atomization enthalpy at 298.15 K (kcal/mol): -1780.633343598
Atomization free energy at 298.15 K (kcal/mol): -1635.040587945