Molecule SMILES: CC1(O)C2OC=NC12
Rotational constants A, B, C (GHz): 4.03901, 1.85156, 1.80335
Dipole moment mu (Debye): 2.2885
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 784.2333
Zero-point vibrational energy (Hartree): 0.118688
Internal energy at 0 K (Hartree): -399.785742
Internal energy at 298.15 K (Hartree): -399.778685
Enthalpy at 298.15 K (Hartree): -399.777741
Free energy at 298.15 K (Hartree): -399.816632
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1466.4584125681
Atomization energy at 298.15 K (kcal/mol): -1475.36151026
Atomization enthalpy at 298.15 K (kcal/mol): -1483.659061767
Atomization free energy at 298.15 K (kcal/mol): -1365.206697873