Molecule SMILES: CC(=O)C1CC2(C)NC12
Rotational constants A, B, C (GHz): 3.80845, 1.0231, 0.99633
Dipole moment mu (Debye): 3.837
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1293.6312
Zero-point vibrational energy (Hartree): 0.169654
Internal energy at 0 K (Hartree): -403.129006
Internal energy at 298.15 K (Hartree): -403.119852
Enthalpy at 298.15 K (Hartree): -403.118908
Free energy at 298.15 K (Hartree): -403.163102
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1914.0022239311
Atomization energy at 298.15 K (kcal/mol): -1926.033453988
Atomization enthalpy at 298.15 K (kcal/mol): -1937.295358011
Atomization free energy at 298.15 K (kcal/mol): -1779.149284813