Molecule SMILES: CC1CC(=O)CC2CN12
Rotational constants A, B, C (GHz): 2.47428, 1.54819, 1.09833
Dipole moment mu (Debye): 1.6122
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1145.7398
Zero-point vibrational energy (Hartree): 0.171389
Internal energy at 0 K (Hartree): -403.153905
Internal energy at 298.15 K (Hartree): -403.145564
Enthalpy at 298.15 K (Hartree): -403.14462
Free energy at 298.15 K (Hartree): -403.18707
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1929.6265705221
Atomization energy at 298.15 K (kcal/mol): -1942.167965396
Atomization enthalpy at 298.15 K (kcal/mol): -1953.429869419
Atomization free energy at 298.15 K (kcal/mol): -1794.189420525