Molecule SMILES: CC1CC(C)NC(=O)N1
Rotational constants A, B, C (GHz): 1.86485, 1.64619, 0.91939
Dipole moment mu (Debye): 4.2695
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1305.7514
Zero-point vibrational energy (Hartree): 0.184254
Internal energy at 0 K (Hartree): -420.477489
Internal energy at 298.15 K (Hartree): -420.468235
Enthalpy at 298.15 K (Hartree): -420.46729
Free energy at 298.15 K (Hartree): -420.511399
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1983.73165152
Atomization energy at 298.15 K (kcal/mol): -1996.5880559121
Atomization enthalpy at 298.15 K (kcal/mol): -2008.442328431
Atomization free energy at 298.15 K (kcal/mol): -1841.768407923