Molecule SMILES: CN1CC2CC(=O)C=C12
Rotational constants A, B, C (GHz): 3.80043, 1.20501, 0.97491
Dipole moment mu (Debye): 5.1964
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1205.1062
Zero-point vibrational energy (Hartree): 0.148726
Internal energy at 0 K (Hartree): -401.952281
Internal energy at 298.15 K (Hartree): -401.944289
Enthalpy at 298.15 K (Hartree): -401.943345
Free energy at 298.15 K (Hartree): -401.984954
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1803.4483158201
Atomization energy at 298.15 K (kcal/mol): -1814.4316058471
Atomization enthalpy at 298.15 K (kcal/mol): -1824.50751786
Atomization free energy at 298.15 K (kcal/mol): -1681.0733931671