Molecule SMILES: CC1(CC1CO)C(N)=O
Rotational constants A, B, C (GHz): 2.4773, 1.07687, 1.01625
Dipole moment mu (Debye): 3.185
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1301.7483
Zero-point vibrational energy (Hartree): 0.169353
Internal energy at 0 K (Hartree): -440.30406
Internal energy at 298.15 K (Hartree): -440.293734
Enthalpy at 298.15 K (Hartree): -440.29279
Free energy at 298.15 K (Hartree): -440.339521
Heat capacity at 298.15 K (cal/mol K): 37.771
Atomization energy at 0 K (kcal/mol): -1887.1743316541
Atomization energy at 298.15 K (kcal/mol): -1898.469493654
Atomization enthalpy at 298.15 K (kcal/mol): -1909.7313976771
Atomization free energy at 298.15 K (kcal/mol): -1752.921918649