Molecule SMILES: OC12CC1OC(=N)C2
Rotational constants A, B, C (GHz): 4.40734, 1.74797, 1.46567
Dipole moment mu (Debye): 2.9756
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 850.6267
Zero-point vibrational energy (Hartree): 0.119194
Internal energy at 0 K (Hartree): -399.795842
Internal energy at 298.15 K (Hartree): -399.78897
Enthalpy at 298.15 K (Hartree): -399.788026
Free energy at 298.15 K (Hartree): -399.82675
Heat capacity at 298.15 K (cal/mol K): 26.87
Atomization energy at 0 K (kcal/mol): -1472.7962534681
Atomization energy at 298.15 K (kcal/mol): -1481.8154403251
Atomization enthalpy at 298.15 K (kcal/mol): -1490.112991832
Atomization free energy at 298.15 K (kcal/mol): -1371.555833935