Molecule SMILES: CC1CC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.35594, 1.60825, 1.04704
Dipole moment mu (Debye): 3.9169
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1174.9972
Zero-point vibrational energy (Hartree): 0.17322
Internal energy at 0 K (Hartree): -403.189624
Internal energy at 298.15 K (Hartree): -403.181373
Enthalpy at 298.15 K (Hartree): -403.180429
Free energy at 298.15 K (Hartree): -403.222474
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1952.0405644931
Atomization energy at 298.15 K (kcal/mol): -1964.6384351771
Atomization enthalpy at 298.15 K (kcal/mol): -1975.9003392
Atomization free energy at 298.15 K (kcal/mol): -1816.4057491611