Molecule SMILES: CCC1C(O)C(=O)N1C
Rotational constants A, B, C (GHz): 2.13999, 1.43053, 0.93757
Dipole moment mu (Debye): 2.7866
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1287.9004
Zero-point vibrational energy (Hartree): 0.169098
Internal energy at 0 K (Hartree): -440.307508
Internal energy at 298.15 K (Hartree): -440.29712
Enthalpy at 298.15 K (Hartree): -440.296176
Free energy at 298.15 K (Hartree): -440.343344
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1889.3379826861
Atomization energy at 298.15 K (kcal/mol): -1900.594239128
Atomization enthalpy at 298.15 K (kcal/mol): -1911.8561431511
Atomization free energy at 298.15 K (kcal/mol): -1755.320885556