Molecule SMILES: O=CCC1CN1C=O
Rotational constants A, B, C (GHz): 3.26225, 1.44366, 1.10225
Dipole moment mu (Debye): 4.5791
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1040.6809
Zero-point vibrational energy (Hartree): 0.116823
Internal energy at 0 K (Hartree): -399.794531
Internal energy at 298.15 K (Hartree): -399.786361
Enthalpy at 298.15 K (Hartree): -399.785417
Free energy at 298.15 K (Hartree): -399.82852
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1471.9735891691
Atomization energy at 298.15 K (kcal/mol): -1480.1782693441
Atomization enthalpy at 298.15 K (kcal/mol): -1488.475820851
Atomization free energy at 298.15 K (kcal/mol): -1372.6665248651