Molecule SMILES: CC1CC=CC(=O)N1
Rotational constants A, B, C (GHz): 3.38178, 1.8605, 1.24672
Dipole moment mu (Debye): 4.2634
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 961.935
Zero-point vibrational energy (Hartree): 0.144043
Internal energy at 0 K (Hartree): -363.918636
Internal energy at 298.15 K (Hartree): -363.911257
Enthalpy at 298.15 K (Hartree): -363.910313
Free energy at 298.15 K (Hartree): -363.950101
Heat capacity at 298.15 K (cal/mol K): 28.314
Atomization energy at 0 K (kcal/mol): -1686.1838264631
Atomization energy at 298.15 K (kcal/mol): -1696.6625992541
Atomization enthalpy at 298.15 K (kcal/mol): -1706.146142771
Atomization free energy at 298.15 K (kcal/mol): -1572.1779913431