Molecule SMILES: CC1CC(CO)C(=N)O1
Rotational constants A, B, C (GHz): 3.30505, 1.11321, 0.88762
Dipole moment mu (Debye): 4.198
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1330.7305
Zero-point vibrational energy (Hartree): 0.172049
Internal energy at 0 K (Hartree): -440.319298
Internal energy at 298.15 K (Hartree): -440.310499
Enthalpy at 298.15 K (Hartree): -440.309555
Free energy at 298.15 K (Hartree): -440.352934
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1896.7363137961
Atomization energy at 298.15 K (kcal/mol): -1908.989682039
Atomization enthalpy at 298.15 K (kcal/mol): -1920.251586062
Atomization free energy at 298.15 K (kcal/mol): -1761.3386968661