Molecule SMILES: NC(=O)C1(O)CCC=C1
Rotational constants A, B, C (GHz): 2.87823, 1.33147, 1.1915
Dipole moment mu (Debye): 3.1644
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1108.719
Zero-point vibrational energy (Hartree): 0.147835
Internal energy at 0 K (Hartree): -439.133459
Internal energy at 298.15 K (Hartree): -439.12465
Enthalpy at 298.15 K (Hartree): -439.123706
Free energy at 298.15 K (Hartree): -439.16723
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1780.463288659
Atomization energy at 298.15 K (kcal/mol): -1790.933276324
Atomization enthalpy at 298.15 K (kcal/mol): -1801.009188337
Atomization free energy at 298.15 K (kcal/mol): -1658.521347216