Molecule SMILES: CN1C2C3OC4C3C1C24
Rotational constants A, B, C (GHz): 3.80331, 1.7297, 1.60006
Dipole moment mu (Debye): 1.4499
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 888.3083
Zero-point vibrational energy (Hartree): 0.150148
Internal energy at 0 K (Hartree): -401.866356
Internal energy at 298.15 K (Hartree): -401.860109
Enthalpy at 298.15 K (Hartree): -401.859164
Free energy at 298.15 K (Hartree): -401.896667
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1749.529604995
Atomization energy at 298.15 K (kcal/mol): -1761.6078982271
Atomization enthalpy at 298.15 K (kcal/mol): -1771.683182731
Atomization free energy at 298.15 K (kcal/mol): -1625.672506084