Molecule SMILES: CC1CC2(C)NC(=O)C12
Rotational constants A, B, C (GHz): 2.18783, 1.76291, 1.15884
Dipole moment mu (Debye): 3.7905
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1123.9143
Zero-point vibrational energy (Hartree): 0.170619
Internal energy at 0 K (Hartree): -403.170154
Internal energy at 298.15 K (Hartree): -403.161365
Enthalpy at 298.15 K (Hartree): -403.160421
Free energy at 298.15 K (Hartree): -403.203264
Heat capacity at 298.15 K (cal/mol K): 33.954
Atomization energy at 0 K (kcal/mol): -1939.8229642631
Atomization energy at 298.15 K (kcal/mol): -1952.083235105
Atomization enthalpy at 298.15 K (kcal/mol): -1963.345139128
Atomization free energy at 298.15 K (kcal/mol): -1804.3513012711