Molecule SMILES: Cc1c[nH]nc1COC
Rotational constants A, B, C (GHz): 3.14195, 1.10071, 0.85828
Dipole moment mu (Debye): 1.4967
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1366.5413
Zero-point vibrational energy (Hartree): 0.15955
Internal energy at 0 K (Hartree): -419.221966
Internal energy at 298.15 K (Hartree): -419.212537
Enthalpy at 298.15 K (Hartree): -419.211592
Free energy at 298.15 K (Hartree): -419.256964
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1823.731289227
Atomization energy at 298.15 K (kcal/mol): -1834.700774056
Atomization enthalpy at 298.15 K (kcal/mol): -1845.369054565
Atomization free energy at 298.15 K (kcal/mol): -1695.821737194