Molecule SMILES: Cc1nc([nH]n1)COC
Rotational constants A, B, C (GHz): 6.57785, 0.80402, 0.72623
Dipole moment mu (Debye): 3.1825
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1568.7528
Zero-point vibrational energy (Hartree): 0.14787
Internal energy at 0 K (Hartree): -435.292671
Internal energy at 298.15 K (Hartree): -435.283265
Enthalpy at 298.15 K (Hartree): -435.282321
Free energy at 298.15 K (Hartree): -435.328733
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1719.495141728
Atomization energy at 298.15 K (kcal/mol): -1729.589879011
Atomization enthalpy at 298.15 K (kcal/mol): -1739.665791024
Atomization free energy at 298.15 K (kcal/mol): -1598.630633238