Molecule SMILES: Cc1nc(co1)COC
Rotational constants A, B, C (GHz): 6.43609, 0.77981, 0.70475
Dipole moment mu (Debye): 0.3174
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1607.4329
Zero-point vibrational energy (Hartree): 0.146556
Internal energy at 0 K (Hartree): -439.114995
Internal energy at 298.15 K (Hartree): -439.105637
Enthalpy at 298.15 K (Hartree): -439.104692
Free energy at 298.15 K (Hartree): -439.150363
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1768.8769624831
Atomization energy at 298.15 K (kcal/mol): -1779.0024477071
Atomization enthalpy at 298.15 K (kcal/mol): -1789.077732211
Atomization free energy at 298.15 K (kcal/mol): -1647.937152913