Molecule SMILES: C1COC1=NC2COC2
Rotational constants A, B, C (GHz): 5.08414, 0.89021, 0.80518
Dipole moment mu (Debye): 4.1059
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1419.1522
Zero-point vibrational energy (Hartree): 0.147829
Internal energy at 0 K (Hartree): -439.04994
Internal energy at 298.15 K (Hartree): -439.041536
Enthalpy at 298.15 K (Hartree): -439.040592
Free energy at 298.15 K (Hartree): -439.085236
Heat capacity at 298.15 K (cal/mol K): 29.679
Atomization energy at 0 K (kcal/mol): -1728.054364488
Atomization energy at 298.15 K (kcal/mol): -1738.778493298
Atomization enthalpy at 298.15 K (kcal/mol): -1748.854405311
Atomization free energy at 298.15 K (kcal/mol): -1607.0693742701