Molecule SMILES: CCOC1COC=NC1
Rotational constants A, B, C (GHz): 4.39598, 0.86775, 0.75957
Dipole moment mu (Debye): 2.5079
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1517.228
Zero-point vibrational energy (Hartree): 0.171422
Internal energy at 0 K (Hartree): -440.289961
Internal energy at 298.15 K (Hartree): -440.280821
Enthalpy at 298.15 K (Hartree): -440.279877
Free energy at 298.15 K (Hartree): -440.324937
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1878.3270822631
Atomization energy at 298.15 K (kcal/mol): -1890.3664699371
Atomization enthalpy at 298.15 K (kcal/mol): -1901.62837396
Atomization free energy at 298.15 K (kcal/mol): -1743.770327393