Molecule SMILES: CC1OCC(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.38105, 1.51339, 1.12021
Dipole moment mu (Debye): 2.0798
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1167.3062
Zero-point vibrational energy (Hartree): 0.171169
Internal energy at 0 K (Hartree): -440.312562
Internal energy at 298.15 K (Hartree): -440.30361
Enthalpy at 298.15 K (Hartree): -440.302665
Free energy at 298.15 K (Hartree): -440.346196
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1892.5094131721
Atomization energy at 298.15 K (kcal/mol): -1904.6667725381
Atomization enthalpy at 298.15 K (kcal/mol): -1915.928049052
Atomization free energy at 298.15 K (kcal/mol): -1757.1105412241