Molecule SMILES: CCOC1COC1=N
Rotational constants A, B, C (GHz): 4.07788, 1.28751, 1.05092
Dipole moment mu (Debye): 1.6769
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1133.5446
Zero-point vibrational energy (Hartree): 0.141428
Internal energy at 0 K (Hartree): -400.986023
Internal energy at 298.15 K (Hartree): -400.977717
Enthalpy at 298.15 K (Hartree): -400.976772
Free energy at 298.15 K (Hartree): -401.019539
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1591.793922683
Atomization energy at 298.15 K (kcal/mol): -1601.690367122
Atomization enthalpy at 298.15 K (kcal/mol): -1611.17328313
Atomization free energy at 298.15 K (kcal/mol): -1478.81908485