Molecule SMILES: CN1C2C3C2C2OC3C12
Rotational constants A, B, C (GHz): 3.47284, 1.83762, 1.62858
Dipole moment mu (Debye): 1.8215
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 880.0622
Zero-point vibrational energy (Hartree): 0.150692
Internal energy at 0 K (Hartree): -401.901829
Internal energy at 298.15 K (Hartree): -401.895606
Enthalpy at 298.15 K (Hartree): -401.894661
Free energy at 298.15 K (Hartree): -401.932117
Heat capacity at 298.15 K (cal/mol K): 26.572
Atomization energy at 0 K (kcal/mol): -1771.7892317521
Atomization energy at 298.15 K (kcal/mol): -1783.8825852
Atomization enthalpy at 298.15 K (kcal/mol): -1793.957869704
Atomization free energy at 298.15 K (kcal/mol): -1647.917700134