Molecule SMILES: CC1COCC2(C)NC12
Rotational constants A, B, C (GHz): 2.5284, 1.51817, 1.09934
Dipole moment mu (Debye): 1.9842
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1190.9228
Zero-point vibrational energy (Hartree): 0.195484
Internal energy at 0 K (Hartree): -404.338597
Internal energy at 298.15 K (Hartree): -404.329797
Enthalpy at 298.15 K (Hartree): -404.328853
Free energy at 298.15 K (Hartree): -404.371506
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -2045.1798428361
Atomization energy at 298.15 K (kcal/mol): -2059.210316567
Atomization enthalpy at 298.15 K (kcal/mol): -2071.6582126
Atomization free energy at 298.15 K (kcal/mol): -1896.211088763