Molecule SMILES: OCC12NC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.19916, 1.12913, 1.00417
Dipole moment mu (Debye): 4.7974
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1161.5403
Zero-point vibrational energy (Hartree): 0.124439
Internal energy at 0 K (Hartree): -437.870997
Internal energy at 298.15 K (Hartree): -437.863006
Enthalpy at 298.15 K (Hartree): -437.862062
Free energy at 298.15 K (Hartree): -437.903735
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1616.108641415
Atomization energy at 298.15 K (kcal/mol): -1625.3148259541
Atomization enthalpy at 298.15 K (kcal/mol): -1634.204745957
Atomization free energy at 298.15 K (kcal/mol): -1506.889444947