Molecule SMILES: OC12CC1COC(=N)C2
Rotational constants A, B, C (GHz): 2.81331, 1.49771, 1.17197
Dipole moment mu (Debye): 2.2326
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1070.9944
Zero-point vibrational energy (Hartree): 0.148545
Internal energy at 0 K (Hartree): -439.086986
Internal energy at 298.15 K (Hartree): -439.079027
Enthalpy at 298.15 K (Hartree): -439.078083
Free energy at 298.15 K (Hartree): -439.119274
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1751.3010629021
Atomization energy at 298.15 K (kcal/mol): -1762.304433217
Atomization enthalpy at 298.15 K (kcal/mol): -1772.38034523
Atomization free energy at 298.15 K (kcal/mol): -1628.4285256121