Molecule SMILES: CCN1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.44073, 1.12466, 1.10234
Dipole moment mu (Debye): 3.4492
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1218.2039
Zero-point vibrational energy (Hartree): 0.17148
Internal energy at 0 K (Hartree): -403.132189
Internal energy at 298.15 K (Hartree): -403.124013
Enthalpy at 298.15 K (Hartree): -403.123069
Free energy at 298.15 K (Hartree): -403.165026
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1915.999585078
Atomization energy at 298.15 K (kcal/mol): -1928.6445189371
Atomization enthalpy at 298.15 K (kcal/mol): -1939.90642296
Atomization free energy at 298.15 K (kcal/mol): -1780.356612129