Molecule SMILES: CCC(C1CC1)C(N)=O
Rotational constants A, B, C (GHz): 1.92555, 1.32354, 0.99318
Dipole moment mu (Debye): 3.2685
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1332.8093
Zero-point vibrational energy (Hartree): 0.193118
Internal energy at 0 K (Hartree): -404.37679
Internal energy at 298.15 K (Hartree): -404.366145
Enthalpy at 298.15 K (Hartree): -404.365201
Free energy at 298.15 K (Hartree): -404.413355
Heat capacity at 298.15 K (cal/mol K): 38.194
Atomization energy at 0 K (kcal/mol): -2069.1462940731
Atomization energy at 298.15 K (kcal/mol): -2082.0190136991
Atomization enthalpy at 298.15 K (kcal/mol): -2094.466909732
Atomization free energy at 298.15 K (kcal/mol): -1922.4717129041