Molecule SMILES: CC1NC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.26967, 1.88329, 1.28495
Dipole moment mu (Debye): 3.7181
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 952.6464
Zero-point vibrational energy (Hartree): 0.143693
Internal energy at 0 K (Hartree): -363.916679
Internal energy at 298.15 K (Hartree): -363.909115
Enthalpy at 298.15 K (Hartree): -363.908171
Free energy at 298.15 K (Hartree): -363.948916
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1684.95579135
Atomization energy at 298.15 K (kcal/mol): -1695.318474976
Atomization enthalpy at 298.15 K (kcal/mol): -1704.802018493
Atomization free energy at 298.15 K (kcal/mol): -1571.434393178