Molecule SMILES: CN1C(=O)CCC12CC2
Rotational constants A, B, C (GHz): 2.68535, 1.5542, 1.10436
Dipole moment mu (Debye): 3.5572
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1134.5056
Zero-point vibrational energy (Hartree): 0.171834
Internal energy at 0 K (Hartree): -403.186073
Internal energy at 298.15 K (Hartree): -403.177481
Enthalpy at 298.15 K (Hartree): -403.176537
Free energy at 298.15 K (Hartree): -403.219215
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1949.812280034
Atomization energy at 298.15 K (kcal/mol): -1962.196170149
Atomization enthalpy at 298.15 K (kcal/mol): -1973.458074172
Atomization free energy at 298.15 K (kcal/mol): -1814.36069733