Molecule SMILES: CC1(CC(=O)CO)CN1
Rotational constants A, B, C (GHz): 2.95799, 1.00679, 0.88262
Dipole moment mu (Debye): 3.7166
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1383.1796
Zero-point vibrational energy (Hartree): 0.168956
Internal energy at 0 K (Hartree): -440.277369
Internal energy at 298.15 K (Hartree): -440.267537
Enthalpy at 298.15 K (Hartree): -440.266592
Free energy at 298.15 K (Hartree): -440.312852
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -1870.4254889351
Atomization energy at 298.15 K (kcal/mol): -1882.030640381
Atomization enthalpy at 298.15 K (kcal/mol): -1893.2919168951
Atomization free energy at 298.15 K (kcal/mol): -1736.1868811281