Molecule SMILES: CC1CC(O1)C(N)=O
Rotational constants A, B, C (GHz): 5.02574, 1.29494, 1.13101
Dipole moment mu (Debye): 2.9761
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1065.2574
Zero-point vibrational energy (Hartree): 0.141739
Internal energy at 0 K (Hartree): -401.025089
Internal energy at 298.15 K (Hartree): -401.016703
Enthalpy at 298.15 K (Hartree): -401.015759
Free energy at 298.15 K (Hartree): -401.058662
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1616.3081892771
Atomization energy at 298.15 K (kcal/mol): -1626.154432996
Atomization enthalpy at 298.15 K (kcal/mol): -1635.637976513
Atomization free energy at 298.15 K (kcal/mol): -1503.3691194571