Molecule SMILES: CC1CC(C)(O)C(=N)O1
Rotational constants A, B, C (GHz): 2.36589, 1.54875, 1.24908
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1112.4688
Zero-point vibrational energy (Hartree): 0.170492
Internal energy at 0 K (Hartree): -440.32078
Internal energy at 298.15 K (Hartree): -440.311621
Enthalpy at 298.15 K (Hartree): -440.310677
Free energy at 298.15 K (Hartree): -440.354174
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -1897.6662821341
Atomization energy at 298.15 K (kcal/mol): -1909.693747137
Atomization enthalpy at 298.15 K (kcal/mol): -1920.95565116
Atomization free energy at 298.15 K (kcal/mol): -1762.1168080261