Molecule SMILES: Cc1nc(no1)COC
Rotational constants A, B, C (GHz): 4.86382, 0.8454, 0.75491
Dipole moment mu (Debye): 1.3988
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1522.2011
Zero-point vibrational energy (Hartree): 0.134725
Internal energy at 0 K (Hartree): -455.143026
Internal energy at 298.15 K (Hartree): -455.133849
Enthalpy at 298.15 K (Hartree): -455.132905
Free energy at 298.15 K (Hartree): -455.178351
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1637.8624959181
Atomization energy at 298.15 K (kcal/mol): -1647.212380018
Atomization enthalpy at 298.15 K (kcal/mol): -1656.695296026
Atomization free energy at 298.15 K (kcal/mol): -1523.2730774281