Molecule SMILES: C1CC=C(C1)CNC=O
Rotational constants A, B, C (GHz): 4.27048, 0.80422, 0.73762
Dipole moment mu (Debye): 3.6308
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1567.4664
Zero-point vibrational energy (Hartree): 0.172264
Internal energy at 0 K (Hartree): -403.193611
Internal energy at 298.15 K (Hartree): -403.184527
Enthalpy at 298.15 K (Hartree): -403.183583
Free energy at 298.15 K (Hartree): -403.229052
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1954.542442876
Atomization energy at 298.15 K (kcal/mol): -1966.617598563
Atomization enthalpy at 298.15 K (kcal/mol): -1977.879502586
Atomization free energy at 298.15 K (kcal/mol): -1820.5335033631