Molecule SMILES: OC1C2CC(OC=N)C12
Rotational constants A, B, C (GHz): 3.41337, 1.10557, 0.97595
Dipole moment mu (Debye): 4.1722
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1241.7631
Zero-point vibrational energy (Hartree): 0.147377
Internal energy at 0 K (Hartree): -439.044302
Internal energy at 298.15 K (Hartree): -439.03579
Enthalpy at 298.15 K (Hartree): -439.034846
Free energy at 298.15 K (Hartree): -439.078167
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1724.5164687461
Atomization energy at 298.15 K (kcal/mol): -1735.172826584
Atomization enthalpy at 298.15 K (kcal/mol): -1745.248738597
Atomization free energy at 298.15 K (kcal/mol): -1602.6335131491