Molecule SMILES: CN1CC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.68092, 1.71088, 1.26489
Dipole moment mu (Debye): 3.6982
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1052.7919
Zero-point vibrational energy (Hartree): 0.173841
Internal energy at 0 K (Hartree): -403.184659
Internal energy at 298.15 K (Hartree): -403.17677
Enthalpy at 298.15 K (Hartree): -403.175825
Free energy at 298.15 K (Hartree): -403.216937
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1948.924982308
Atomization energy at 298.15 K (kcal/mol): -1961.75001125
Atomization enthalpy at 298.15 K (kcal/mol): -1973.011287764
Atomization free energy at 298.15 K (kcal/mol): -1812.931231828