Molecule SMILES: CC1(CC=CC(=O)N1)C
Rotational constants A, B, C (GHz): 2.52297, 1.45253, 1.16105
Dipole moment mu (Debye): 4.2931
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1145.2716
Zero-point vibrational energy (Hartree): 0.171441
Internal energy at 0 K (Hartree): -403.209093
Internal energy at 298.15 K (Hartree): -403.200348
Enthalpy at 298.15 K (Hartree): -403.199404
Free energy at 298.15 K (Hartree): -403.241927
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -1964.2575372141
Atomization energy at 298.15 K (kcal/mol): -1976.5454184521
Atomization enthalpy at 298.15 K (kcal/mol): -1987.807322475
Atomization free energy at 298.15 K (kcal/mol): -1828.6126817381