Molecule SMILES: C1COc2c1noc2N
Rotational constants A, B, C (GHz): 3.2872, 1.57826, 1.08591
Dipole moment mu (Debye): 2.9985
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1047.392
Zero-point vibrational energy (Hartree): 0.114622
Internal energy at 0 K (Hartree): -453.922463
Internal energy at 298.15 K (Hartree): -453.915086
Enthalpy at 298.15 K (Hartree): -453.914142
Free energy at 298.15 K (Hartree): -453.954321
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1499.7998482651
Atomization energy at 298.15 K (kcal/mol): -1508.502143077
Atomization enthalpy at 298.15 K (kcal/mol): -1516.799067075
Atomization free energy at 298.15 K (kcal/mol): -1396.405817844