Molecule SMILES: C1C2C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.6632, 3.1159, 2.79798
Dipole moment mu (Debye): 0.391
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 601.7996
Zero-point vibrational energy (Hartree): 0.123045
Internal energy at 0 K (Hartree): -362.620192
Internal energy at 298.15 K (Hartree): -362.615522
Enthalpy at 298.15 K (Hartree): -362.614578
Free energy at 298.15 K (Hartree): -362.648641
Heat capacity at 298.15 K (cal/mol K): 20.595
Atomization energy at 0 K (kcal/mol): -1499.250150381
Atomization energy at 298.15 K (kcal/mol): -1509.651739565
Atomization enthalpy at 298.15 K (kcal/mol): -1517.949291072
Atomization free energy at 298.15 K (kcal/mol): -1396.722709889