Molecule SMILES: CCC1C(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.69692, 1.12552, 0.89062
Dipole moment mu (Debye): 3.7567
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1326.211
Zero-point vibrational energy (Hartree): 0.145947
Internal energy at 0 K (Hartree): -439.119751
Internal energy at 298.15 K (Hartree): -439.110364
Enthalpy at 298.15 K (Hartree): -439.109419
Free energy at 298.15 K (Hartree): -439.154664
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1771.8613952871
Atomization energy at 298.15 K (kcal/mol): -1781.9686827501
Atomization enthalpy at 298.15 K (kcal/mol): -1792.0439672541
Atomization free energy at 298.15 K (kcal/mol): -1650.6360691221