Molecule SMILES: CCC1C(O)C1NC=O
Rotational constants A, B, C (GHz): 2.66578, 0.9767, 0.83938
Dipole moment mu (Debye): 3.7146
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1448.0356
Zero-point vibrational energy (Hartree): 0.169689
Internal energy at 0 K (Hartree): -440.291164
Internal energy at 298.15 K (Hartree): -440.281117
Enthalpy at 298.15 K (Hartree): -440.280173
Free energy at 298.15 K (Hartree): -440.327265
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -1879.0819755901
Atomization energy at 298.15 K (kcal/mol): -1890.552212601
Atomization enthalpy at 298.15 K (kcal/mol): -1901.814116624
Atomization free energy at 298.15 K (kcal/mol): -1745.231168345