Molecule SMILES: CCC1(O)C=CNC1=O
Rotational constants A, B, C (GHz): 2.48237, 1.46222, 1.19384
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1109.9006
Zero-point vibrational energy (Hartree): 0.146751
Internal energy at 0 K (Hartree): -439.126415
Internal energy at 298.15 K (Hartree): -439.117272
Enthalpy at 298.15 K (Hartree): -439.116327
Free energy at 298.15 K (Hartree): -439.160123
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1776.0431152631
Atomization energy at 298.15 K (kcal/mol): -1786.303514922
Atomization enthalpy at 298.15 K (kcal/mol): -1796.378799426
Atomization free energy at 298.15 K (kcal/mol): -1654.061640753