Molecule SMILES: CC1(O)C2OC=NC12C
Rotational constants A, B, C (GHz): 2.38619, 1.78454, 1.38247
Dipole moment mu (Debye): 2.065
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1000.57
Zero-point vibrational energy (Hartree): 0.146226
Internal energy at 0 K (Hartree): -439.081072
Internal energy at 298.15 K (Hartree): -439.072377
Enthalpy at 298.15 K (Hartree): -439.071433
Free energy at 298.15 K (Hartree): -439.113745
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1747.5899746761
Atomization energy at 298.15 K (kcal/mol): -1758.1314983671
Atomization enthalpy at 298.15 K (kcal/mol): -1768.20741038
Atomization free energy at 298.15 K (kcal/mol): -1624.959028351