Molecule SMILES: CC1C(O)C2OC=NC12
Rotational constants A, B, C (GHz): 2.38002, 1.88428, 1.44211
Dipole moment mu (Debye): 1.1745
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 964.2127
Zero-point vibrational energy (Hartree): 0.148834
Internal energy at 0 K (Hartree): -439.084682
Internal energy at 298.15 K (Hartree): -439.076743
Enthalpy at 298.15 K (Hartree): -439.075799
Free energy at 298.15 K (Hartree): -439.11753
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1749.8552821661
Atomization energy at 298.15 K (kcal/mol): -1760.871202661
Atomization enthalpy at 298.15 K (kcal/mol): -1770.947114674
Atomization free energy at 298.15 K (kcal/mol): -1627.334149916