Molecule SMILES: CC1=CC(=N)OCOC1
Rotational constants A, B, C (GHz): 2.36241, 1.56414, 0.98794
Dipole moment mu (Debye): 3.4704
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1190.1713
Zero-point vibrational energy (Hartree): 0.148655
Internal energy at 0 K (Hartree): -439.098978
Internal energy at 298.15 K (Hartree): -439.090634
Enthalpy at 298.15 K (Hartree): -439.08969
Free energy at 298.15 K (Hartree): -439.132161
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1758.82615083
Atomization energy at 298.15 K (kcal/mol): -1769.5879301801
Atomization enthalpy at 298.15 K (kcal/mol): -1779.6638421931
Atomization free energy at 298.15 K (kcal/mol): -1636.515234095