Molecule SMILES: CCC1=CC(=O)CNC1
Rotational constants A, B, C (GHz): 2.89469, 1.10915, 0.87278
Dipole moment mu (Debye): 3.8264
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1370.1797
Zero-point vibrational energy (Hartree): 0.172102
Internal energy at 0 K (Hartree): -403.179477
Internal energy at 298.15 K (Hartree): -403.170516
Enthalpy at 298.15 K (Hartree): -403.169572
Free energy at 298.15 K (Hartree): -403.213676
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1945.6732306701
Atomization energy at 298.15 K (kcal/mol): -1957.8255699641
Atomization enthalpy at 298.15 K (kcal/mol): -1969.087473987
Atomization free energy at 298.15 K (kcal/mol): -1810.8849249791