Molecule SMILES: CN1C(CC11CC1)C=O
Rotational constants A, B, C (GHz): 2.62297, 1.34936, 1.16675
Dipole moment mu (Debye): 1.6476
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1155.1428
Zero-point vibrational energy (Hartree): 0.168868
Internal energy at 0 K (Hartree): -403.109196
Internal energy at 298.15 K (Hartree): -403.100033
Enthalpy at 298.15 K (Hartree): -403.099088
Free energy at 298.15 K (Hartree): -403.143685
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1901.571270641
Atomization energy at 298.15 K (kcal/mol): -1913.5968531171
Atomization enthalpy at 298.15 K (kcal/mol): -1924.858129631
Atomization free energy at 298.15 K (kcal/mol): -1766.96494256