Molecule SMILES: C1CC12C(=O)NC23CC3
Rotational constants A, B, C (GHz): 2.44932, 1.64072, 1.16732
Dipole moment mu (Debye): 3.6103
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1086.6251
Zero-point vibrational energy (Hartree): 0.146975
Internal energy at 0 K (Hartree): -401.937599
Internal energy at 298.15 K (Hartree): -401.929221
Enthalpy at 298.15 K (Hartree): -401.928276
Free energy at 298.15 K (Hartree): -401.970628
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1794.235228682
Atomization energy at 298.15 K (kcal/mol): -1804.976300235
Atomization enthalpy at 298.15 K (kcal/mol): -1815.051584739
Atomization free energy at 298.15 K (kcal/mol): -1672.083699233