Molecule SMILES: CC1C(C)C(=O)CN1C
Rotational constants A, B, C (GHz): 2.24195, 1.5268, 1.02105
Dipole moment mu (Debye): 2.8109
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1239.4616
Zero-point vibrational energy (Hartree): 0.193213
Internal energy at 0 K (Hartree): -404.375111
Internal energy at 298.15 K (Hartree): -404.365493
Enthalpy at 298.15 K (Hartree): -404.364549
Free energy at 298.15 K (Hartree): -404.40919
Heat capacity at 298.15 K (cal/mol K): 36.378
Atomization energy at 0 K (kcal/mol): -2068.0927064621
Atomization energy at 298.15 K (kcal/mol): -2081.6098778311
Atomization enthalpy at 298.15 K (kcal/mol): -2094.057773864
Atomization free energy at 298.15 K (kcal/mol): -1919.8581379191