Molecule SMILES: CCC1(O)C2OC(=N)C12
Rotational constants A, B, C (GHz): 2.90784, 1.2593, 1.09858
Dipole moment mu (Debye): 3.1388
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1168.8609
Zero-point vibrational energy (Hartree): 0.145855
Internal energy at 0 K (Hartree): -439.051372
Internal energy at 298.15 K (Hartree): -439.042563
Enthalpy at 298.15 K (Hartree): -439.041618
Free energy at 298.15 K (Hartree): -439.084869
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1728.9529573761
Atomization energy at 298.15 K (kcal/mol): -1739.422945041
Atomization enthalpy at 298.15 K (kcal/mol): -1749.4982295451
Atomization free energy at 298.15 K (kcal/mol): -1606.839078467