Molecule SMILES: C1CC1C2(CC2)C(=O)N
Rotational constants A, B, C (GHz): 2.35547, 1.54059, 1.0929
Dipole moment mu (Debye): 3.5492
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1166.3123
Zero-point vibrational energy (Hartree): 0.170933
Internal energy at 0 K (Hartree): -403.154264
Internal energy at 298.15 K (Hartree): -403.145136
Enthalpy at 298.15 K (Hartree): -403.144192
Free energy at 298.15 K (Hartree): -403.188155
Heat capacity at 298.15 K (cal/mol K): 35.163
Atomization energy at 0 K (kcal/mol): -1929.851846253
Atomization energy at 298.15 K (kcal/mol): -1941.899391544
Atomization enthalpy at 298.15 K (kcal/mol): -1953.161295567
Atomization free energy at 298.15 K (kcal/mol): -1794.87026779