Molecule SMILES: CC1(CC1)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.29109, 1.12973, 0.96526
Dipole moment mu (Debye): 2.7777
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1286.0299
Zero-point vibrational energy (Hartree): 0.17081
Internal energy at 0 K (Hartree): -403.134163
Internal energy at 298.15 K (Hartree): -403.125139
Enthalpy at 298.15 K (Hartree): -403.124194
Free energy at 298.15 K (Hartree): -403.168421
Heat capacity at 298.15 K (cal/mol K): 33.922
Atomization energy at 0 K (kcal/mol): -1917.2382878441
Atomization energy at 298.15 K (kcal/mol): -1929.3510940711
Atomization enthalpy at 298.15 K (kcal/mol): -1940.612370585
Atomization free energy at 298.15 K (kcal/mol): -1782.4870051841