Molecule SMILES: C1CC(C1)N2CC(=O)C2
Rotational constants A, B, C (GHz): 5.44538, 0.85126, 0.76575
Dipole moment mu (Debye): 2.6423
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1479.3536
Zero-point vibrational energy (Hartree): 0.170404
Internal energy at 0 K (Hartree): -403.1252
Internal energy at 298.15 K (Hartree): -403.116685
Enthalpy at 298.15 K (Hartree): -403.115741
Free energy at 298.15 K (Hartree): -403.159098
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1911.613924677
Atomization energy at 298.15 K (kcal/mol): -1924.0461329851
Atomization enthalpy at 298.15 K (kcal/mol): -1935.308037008
Atomization free energy at 298.15 K (kcal/mol): -1776.636738777