Molecule SMILES: CC1(CC(O)C1)C(N)=O
Rotational constants A, B, C (GHz): 2.68728, 1.1512, 1.03387
Dipole moment mu (Debye): 4.1273
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1250.4763
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -440.310159
Internal energy at 298.15 K (Hartree): -440.300241
Enthalpy at 298.15 K (Hartree): -440.299297
Free energy at 298.15 K (Hartree): -440.345564
Heat capacity at 298.15 K (cal/mol K): 37.073
Atomization energy at 0 K (kcal/mol): -1891.0015090451
Atomization energy at 298.15 K (kcal/mol): -1902.5526947171
Atomization enthalpy at 298.15 K (kcal/mol): -1913.8145987401
Atomization free energy at 298.15 K (kcal/mol): -1756.7139555361