Molecule SMILES: CC(O)C1CC2(C)NC12
Rotational constants A, B, C (GHz): 3.66878, 1.00133, 0.88265
Dipole moment mu (Debye): 2.5944
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1407.3377
Zero-point vibrational energy (Hartree): 0.193013
Internal energy at 0 K (Hartree): -404.310232
Internal energy at 298.15 K (Hartree): -404.300528
Enthalpy at 298.15 K (Hartree): -404.299583
Free energy at 298.15 K (Hartree): -404.344459
Heat capacity at 298.15 K (cal/mol K): 37.036
Atomization energy at 0 K (kcal/mol): -2027.3805500511
Atomization energy at 298.15 K (kcal/mol): -2040.843755646
Atomization enthalpy at 298.15 K (kcal/mol): -2053.29102417
Atomization free energy at 298.15 K (kcal/mol): -1879.23885284