Molecule SMILES: CC1(O)CNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.40734, 1.2104, 1.0925
Dipole moment mu (Debye): 4.2395
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1155.4884
Zero-point vibrational energy (Hartree): 0.147663
Internal energy at 0 K (Hartree): -439.130807
Internal energy at 298.15 K (Hartree): -439.122012
Enthalpy at 298.15 K (Hartree): -439.121068
Free energy at 298.15 K (Hartree): -439.163978
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1778.799134791
Atomization energy at 298.15 K (kcal/mol): -1789.2779075821
Atomization enthalpy at 298.15 K (kcal/mol): -1799.353819595
Atomization free energy at 298.15 K (kcal/mol): -1656.480687948