Molecule SMILES: CCC(=O)C1CN1C
Rotational constants A, B, C (GHz): 4.40144, 1.19956, 1.117
Dipole moment mu (Debye): 1.5632
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1160.2326
Zero-point vibrational energy (Hartree): 0.163556
Internal energy at 0 K (Hartree): -365.054161
Internal energy at 298.15 K (Hartree): -365.045075
Enthalpy at 298.15 K (Hartree): -365.04413
Free energy at 298.15 K (Hartree): -365.088267
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1770.8843637741
Atomization energy at 298.15 K (kcal/mol): -1782.06908419
Atomization enthalpy at 298.15 K (kcal/mol): -1792.737992208
Atomization free energy at 298.15 K (kcal/mol): -1645.164818151