Molecule SMILES: C1C2OC3CN4C2C1C34
Rotational constants A, B, C (GHz): 3.12995, 2.21178, 1.8133
Dipole moment mu (Debye): 0.749
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 818.6818
Zero-point vibrational energy (Hartree): 0.151472
Internal energy at 0 K (Hartree): -401.87051
Internal energy at 298.15 K (Hartree): -401.86476
Enthalpy at 298.15 K (Hartree): -401.863816
Free energy at 298.15 K (Hartree): -401.900218
Heat capacity at 298.15 K (cal/mol K): 25.326
Atomization energy at 0 K (kcal/mol): -1752.1362773811
Atomization energy at 298.15 K (kcal/mol): -1764.526442586
Atomization enthalpy at 298.15 K (kcal/mol): -1774.602354599
Atomization free energy at 298.15 K (kcal/mol): -1627.900790543