Molecule SMILES: CN1CC2(C)CC(=O)C12
Rotational constants A, B, C (GHz): 1.99809, 1.7588, 1.11299
Dipole moment mu (Debye): 3.336
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1164.423
Zero-point vibrational energy (Hartree): 0.169206
Internal energy at 0 K (Hartree): -403.126932
Internal energy at 298.15 K (Hartree): -403.117945
Enthalpy at 298.15 K (Hartree): -403.117001
Free energy at 298.15 K (Hartree): -403.16049
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1912.700770265
Atomization energy at 298.15 K (kcal/mol): -1924.8367943251
Atomization enthalpy at 298.15 K (kcal/mol): -1936.098698348
Atomization free energy at 298.15 K (kcal/mol): -1777.510231305