Molecule SMILES: CC(O)CC1(C)NC1C
Rotational constants A, B, C (GHz): 2.26478, 1.16311, 0.95156
Dipole moment mu (Debye): 3.3183
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1404.7095
Zero-point vibrational energy (Hartree): 0.216201
Internal energy at 0 K (Hartree): -405.540719
Internal energy at 298.15 K (Hartree): -405.530305
Enthalpy at 298.15 K (Hartree): -405.52936
Free energy at 298.15 K (Hartree): -405.576012
Heat capacity at 298.15 K (cal/mol K): 39.74
Atomization energy at 0 K (kcal/mol): -2171.6705970201
Atomization energy at 298.15 K (kcal/mol): -2186.465376713
Atomization enthalpy at 298.15 K (kcal/mol): -2200.098637247
Atomization free energy at 298.15 K (kcal/mol): -2010.826862631