Molecule SMILES: CN1CC1(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.64201, 1.25048, 1.06744
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1232.9893
Zero-point vibrational energy (Hartree): 0.169185
Internal energy at 0 K (Hartree): -403.107427
Internal energy at 298.15 K (Hartree): -403.098199
Enthalpy at 298.15 K (Hartree): -403.097255
Free energy at 298.15 K (Hartree): -403.141365
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -1900.46120722
Atomization energy at 298.15 K (kcal/mol): -1912.4460016111
Atomization enthalpy at 298.15 K (kcal/mol): -1923.707905634
Atomization free energy at 298.15 K (kcal/mol): -1765.50912168