Molecule SMILES: CC1(CNC(=O)C=C1)C
Rotational constants A, B, C (GHz): 3.2915, 1.19547, 1.09198
Dipole moment mu (Debye): 4.2018
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1197.3992
Zero-point vibrational energy (Hartree): 0.171774
Internal energy at 0 K (Hartree): -403.205775
Internal energy at 298.15 K (Hartree): -403.196984
Enthalpy at 298.15 K (Hartree): -403.19604
Free energy at 298.15 K (Hartree): -403.238695
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1962.1754623521
Atomization energy at 298.15 K (kcal/mol): -1974.434478176
Atomization enthalpy at 298.15 K (kcal/mol): -1985.696382199
Atomization free energy at 298.15 K (kcal/mol): -1826.58457265