Molecule SMILES: CN1C2(C)CCC12C=O
Rotational constants A, B, C (GHz): 2.16645, 1.39761, 1.28918
Dipole moment mu (Debye): 3.3311
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1149.9512
Zero-point vibrational energy (Hartree): 0.168835
Internal energy at 0 K (Hartree): -403.124191
Internal energy at 298.15 K (Hartree): -403.114848
Enthalpy at 298.15 K (Hartree): -403.113904
Free energy at 298.15 K (Hartree): -403.157939
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1910.980768096
Atomization energy at 298.15 K (kcal/mol): -1922.8933989521
Atomization enthalpy at 298.15 K (kcal/mol): -1934.155302975
Atomization free energy at 298.15 K (kcal/mol): -1775.909455846