Molecule SMILES: CCC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.71949, 1.43081, 1.15764
Dipole moment mu (Debye): 2.5696
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1093.2996
Zero-point vibrational energy (Hartree): 0.163947
Internal energy at 0 K (Hartree): -365.06858
Internal energy at 298.15 K (Hartree): -365.059536
Enthalpy at 298.15 K (Hartree): -365.058592
Free energy at 298.15 K (Hartree): -365.102361
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1779.9324160451
Atomization energy at 298.15 K (kcal/mol): -1791.143491839
Atomization enthalpy at 298.15 K (kcal/mol): -1801.813027366
Atomization free energy at 298.15 K (kcal/mol): -1654.008929997