Molecule SMILES: CC1(C)CC(O1)C(N)=O
Rotational constants A, B, C (GHz): 3.31373, 1.08141, 0.98988
Dipole moment mu (Debye): 3.0892
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1282.7781
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -440.320757
Internal energy at 298.15 K (Hartree): -440.311056
Enthalpy at 298.15 K (Hartree): -440.310112
Free energy at 298.15 K (Hartree): -440.355569
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -1897.6518494271
Atomization energy at 298.15 K (kcal/mol): -1909.339204552
Atomization enthalpy at 298.15 K (kcal/mol): -1920.6011085751
Atomization free energy at 298.15 K (kcal/mol): -1762.9921830811