Molecule SMILES: CCC1C(CO)NC1=O
Rotational constants A, B, C (GHz): 2.5019, 1.11825, 0.83834
Dipole moment mu (Debye): 4.0166
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1400.4013
Zero-point vibrational energy (Hartree): 0.169945
Internal energy at 0 K (Hartree): -440.306924
Internal energy at 298.15 K (Hartree): -440.29693
Enthalpy at 298.15 K (Hartree): -440.295986
Free energy at 298.15 K (Hartree): -440.342454
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1888.9715174301
Atomization energy at 298.15 K (kcal/mol): -1900.475012418
Atomization enthalpy at 298.15 K (kcal/mol): -1911.7369164411
Atomization free energy at 298.15 K (kcal/mol): -1754.762402546