Molecule SMILES: CC1C(C)C11NCC1=O
Rotational constants A, B, C (GHz): 2.45571, 1.21604, 1.20116
Dipole moment mu (Debye): 2.6974
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1207.4233
Zero-point vibrational energy (Hartree): 0.169408
Internal energy at 0 K (Hartree): -403.135071
Internal energy at 298.15 K (Hartree): -403.125479
Enthalpy at 298.15 K (Hartree): -403.124535
Free energy at 298.15 K (Hartree): -403.169649
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -1917.808066016
Atomization energy at 298.15 K (kcal/mol): -1929.564447131
Atomization enthalpy at 298.15 K (kcal/mol): -1940.826351154
Atomization free energy at 298.15 K (kcal/mol): -1783.2575862361