Molecule SMILES: CC12CC1OC(=O)NC2
Rotational constants A, B, C (GHz): 3.58935, 1.31885, 1.12695
Dipole moment mu (Debye): 5.0503
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1108.2082
Zero-point vibrational energy (Hartree): 0.149118
Internal energy at 0 K (Hartree): -439.123164
Internal energy at 298.15 K (Hartree): -439.115174
Enthalpy at 298.15 K (Hartree): -439.114229
Free energy at 298.15 K (Hartree): -439.155505
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1774.003083504
Atomization energy at 298.15 K (kcal/mol): -1784.9870010401
Atomization enthalpy at 298.15 K (kcal/mol): -1795.0622855441
Atomization free energy at 298.15 K (kcal/mol): -1651.163804191