Molecule SMILES: CC1CC11CN(C)C1=O
Rotational constants A, B, C (GHz): 3.03031, 1.1523, 0.97174
Dipole moment mu (Debye): 3.5301
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1306.7242
Zero-point vibrational energy (Hartree): 0.170228
Internal energy at 0 K (Hartree): -403.163753
Internal energy at 298.15 K (Hartree): -403.154226
Enthalpy at 298.15 K (Hartree): -403.153282
Free energy at 298.15 K (Hartree): -403.198292
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -1935.806279154
Atomization energy at 298.15 K (kcal/mol): -1947.6034483541
Atomization enthalpy at 298.15 K (kcal/mol): -1958.865352377
Atomization free energy at 298.15 K (kcal/mol): -1801.231326523