Molecule SMILES: C1COCOC=N1
Rotational constants A, B, C (GHz): 3.67442, 3.59191, 1.95586
Dipole moment mu (Debye): 1.4732
Isotropic polarizability alpha (Bohr^3): 54.72
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 640.4185
Zero-point vibrational energy (Hartree): 0.115789
Internal energy at 0 K (Hartree): -361.709769
Internal energy at 298.15 K (Hartree): -361.703805
Enthalpy at 298.15 K (Hartree): -361.70286
Free energy at 298.15 K (Hartree): -361.739673
Heat capacity at 298.15 K (cal/mol K): 21.891
Atomization energy at 0 K (kcal/mol): -1322.632722259
Atomization energy at 298.15 K (kcal/mol): -1331.332507035
Atomization enthalpy at 298.15 K (kcal/mol): -1339.037062537
Atomization free energy at 298.15 K (kcal/mol): -1229.889402095