Molecule SMILES: CCC12C3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.70993, 1.58175, 1.24636
Dipole moment mu (Debye): 4.197
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1062.5263
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -401.904588
Internal energy at 298.15 K (Hartree): -401.89657
Enthalpy at 298.15 K (Hartree): -401.895625
Free energy at 298.15 K (Hartree): -401.937537
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1773.520529083
Atomization energy at 298.15 K (kcal/mol): -1784.4875038761
Atomization enthalpy at 298.15 K (kcal/mol): -1794.56278838
Atomization free energy at 298.15 K (kcal/mol): -1651.3187989141