Molecule SMILES: CC1CC2(CC2)C(=O)N1
Rotational constants A, B, C (GHz): 2.55148, 1.49964, 1.1482
Dipole moment mu (Debye): 3.7305
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1142.9482
Zero-point vibrational energy (Hartree): 0.172398
Internal energy at 0 K (Hartree): -403.196084
Internal energy at 298.15 K (Hartree): -403.187569
Enthalpy at 298.15 K (Hartree): -403.186625
Free energy at 298.15 K (Hartree): -403.229286
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1956.0942726331
Atomization energy at 298.15 K (kcal/mol): -1968.5264809411
Atomization enthalpy at 298.15 K (kcal/mol): -1979.788384964
Atomization free energy at 298.15 K (kcal/mol): -1820.6803404691