Molecule SMILES: C1C2OC3COC3=NC12
Rotational constants A, B, C (GHz): 3.68704, 1.6287, 1.26946
Dipole moment mu (Debye): 2.5586
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 962.8978
Zero-point vibrational energy (Hartree): 0.126351
Internal energy at 0 K (Hartree): -437.842978
Internal energy at 298.15 K (Hartree): -437.836408
Enthalpy at 298.15 K (Hartree): -437.835464
Free energy at 298.15 K (Hartree): -437.873833
Heat capacity at 298.15 K (cal/mol K): 26.403
Atomization energy at 0 K (kcal/mol): -1598.5264667441
Atomization energy at 298.15 K (kcal/mol): -1608.624341572
Atomization enthalpy at 298.15 K (kcal/mol): -1617.514261575
Atomization free energy at 298.15 K (kcal/mol): -1488.1256708291