Molecule SMILES: C1OCC11C2OC=NC12
Rotational constants A, B, C (GHz): 3.98101, 1.30506, 1.28157
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1008.6594
Zero-point vibrational energy (Hartree): 0.125804
Internal energy at 0 K (Hartree): -437.843717
Internal energy at 298.15 K (Hartree): -437.836749
Enthalpy at 298.15 K (Hartree): -437.835805
Free energy at 298.15 K (Hartree): -437.87552
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1598.9901958951
Atomization energy at 298.15 K (kcal/mol): -1608.838322141
Atomization enthalpy at 298.15 K (kcal/mol): -1617.728242144
Atomization free energy at 298.15 K (kcal/mol): -1489.184278512