Molecule SMILES: C1CC2(C1)C(=O)C=CN2
Rotational constants A, B, C (GHz): 2.84747, 1.66857, 1.26526
Dipole moment mu (Debye): 4.4815
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1021.3101
Zero-point vibrational energy (Hartree): 0.149417
Internal energy at 0 K (Hartree): -401.975931
Internal energy at 298.15 K (Hartree): -401.968236
Enthalpy at 298.15 K (Hartree): -401.967292
Free energy at 298.15 K (Hartree): -402.008015
Heat capacity at 298.15 K (cal/mol K): 30.185
Atomization energy at 0 K (kcal/mol): -1818.28890367
Atomization energy at 298.15 K (kcal/mol): -1829.4585638701
Atomization enthalpy at 298.15 K (kcal/mol): -1839.534475883
Atomization free energy at 298.15 K (kcal/mol): -1695.5443782161