Molecule SMILES: C1OC2CC3OC=NC123
Rotational constants A, B, C (GHz): 3.44626, 1.74197, 1.38462
Dipole moment mu (Debye): 1.43
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 912.0797
Zero-point vibrational energy (Hartree): 0.126425
Internal energy at 0 K (Hartree): -437.857763
Internal energy at 298.15 K (Hartree): -437.851274
Enthalpy at 298.15 K (Hartree): -437.85033
Free energy at 298.15 K (Hartree): -437.888649
Heat capacity at 298.15 K (cal/mol K): 25.782
Atomization energy at 0 K (kcal/mol): -1607.8041873091
Atomization energy at 298.15 K (kcal/mol): -1617.9528903661
Atomization enthalpy at 298.15 K (kcal/mol): -1626.842810369
Atomization free energy at 298.15 K (kcal/mol): -1497.4228441731