Molecule SMILES: CC1CC=C(C)C(=O)N1
Rotational constants A, B, C (GHz): 2.94583, 1.29901, 0.93546
Dipole moment mu (Debye): 3.8107
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1282.3998
Zero-point vibrational energy (Hartree): 0.171744
Internal energy at 0 K (Hartree): -403.214966
Internal energy at 298.15 K (Hartree): -403.205965
Enthalpy at 298.15 K (Hartree): -403.205021
Free energy at 298.15 K (Hartree): -403.248415
Heat capacity at 298.15 K (cal/mol K): 34.174
Atomization energy at 0 K (kcal/mol): -1967.9428975711
Atomization energy at 298.15 K (kcal/mol): -1980.0701365051
Atomization enthalpy at 298.15 K (kcal/mol): -1991.332040528
Atomization free energy at 298.15 K (kcal/mol): -1832.6839601301