Molecule SMILES: CC12CC1OC(=O)CN2
Rotational constants A, B, C (GHz): 3.44422, 1.33043, 1.13462
Dipole moment mu (Debye): 4.663
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1106.6078
Zero-point vibrational energy (Hartree): 0.148168
Internal energy at 0 K (Hartree): -439.09638
Internal energy at 298.15 K (Hartree): -439.088334
Enthalpy at 298.15 K (Hartree): -439.087389
Free energy at 298.15 K (Hartree): -439.128785
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1757.1958824481
Atomization energy at 298.15 K (kcal/mol): -1768.14465948
Atomization enthalpy at 298.15 K (kcal/mol): -1778.219943984
Atomization free energy at 298.15 K (kcal/mol): -1634.396763711