Molecule SMILES: CC1COC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.33537, 1.4113, 1.20462
Dipole moment mu (Debye): 2.4818
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1152.638
Zero-point vibrational energy (Hartree): 0.169441
Internal energy at 0 K (Hartree): -440.31498
Internal energy at 298.15 K (Hartree): -440.305074
Enthalpy at 298.15 K (Hartree): -440.304129
Free energy at 298.15 K (Hartree): -440.350157
Heat capacity at 298.15 K (cal/mol K): 36.37
Atomization energy at 0 K (kcal/mol): -1894.0267299341
Atomization energy at 298.15 K (kcal/mol): -1905.585445714
Atomization enthalpy at 298.15 K (kcal/mol): -1916.846722228
Atomization free energy at 298.15 K (kcal/mol): -1759.5961043731