Molecule SMILES: CC(C=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.23582, 1.17033, 1.00004
Dipole moment mu (Debye): 3.3206
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1242.6079
Zero-point vibrational energy (Hartree): 0.169746
Internal energy at 0 K (Hartree): -403.114272
Internal energy at 298.15 K (Hartree): -403.105208
Enthalpy at 298.15 K (Hartree): -403.104263
Free energy at 298.15 K (Hartree): -403.1486
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1904.7565063251
Atomization energy at 298.15 K (kcal/mol): -1916.844212192
Atomization enthalpy at 298.15 K (kcal/mol): -1928.105488706
Atomization free energy at 298.15 K (kcal/mol): -1770.049149295