Molecule SMILES: CC(O)C1COC(N)=N1
Rotational constants A, B, C (GHz): 3.12252, 1.1346, 1.02613
Dipole moment mu (Debye): 2.5398
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1241.9968
Zero-point vibrational energy (Hartree): 0.160208
Internal energy at 0 K (Hartree): -456.373948
Internal energy at 298.15 K (Hartree): -456.364868
Enthalpy at 298.15 K (Hartree): -456.363924
Free energy at 298.15 K (Hartree): -456.407896
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1782.4255093021
Atomization energy at 298.15 K (kcal/mol): -1793.613367263
Atomization enthalpy at 298.15 K (kcal/mol): -1804.282275281
Atomization free energy at 298.15 K (kcal/mol): -1653.601049147