Molecule SMILES: CC1CC11COC(=O)N1
Rotational constants A, B, C (GHz): 4.08575, 1.07505, 0.97196
Dipole moment mu (Debye): 5.1895
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1242.8165
Zero-point vibrational energy (Hartree): 0.14814
Internal energy at 0 K (Hartree): -439.124426
Internal energy at 298.15 K (Hartree): -439.116032
Enthalpy at 298.15 K (Hartree): -439.115088
Free energy at 298.15 K (Hartree): -439.1576
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1774.7949998621
Atomization energy at 298.15 K (kcal/mol): -1785.5254037621
Atomization enthalpy at 298.15 K (kcal/mol): -1795.6013157751
Atomization free energy at 298.15 K (kcal/mol): -1652.478435546