Molecule SMILES: CC1N2CC1(C2)OC=O
Rotational constants A, B, C (GHz): 3.06727, 1.1318, 0.98482
Dipole moment mu (Debye): 2.5497
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1239.8226
Zero-point vibrational energy (Hartree): 0.14697
Internal energy at 0 K (Hartree): -439.029501
Internal energy at 298.15 K (Hartree): -439.021056
Enthalpy at 298.15 K (Hartree): -439.020112
Free energy at 298.15 K (Hartree): -439.06343
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1715.228708037
Atomization energy at 298.15 K (kcal/mol): -1725.927108978
Atomization enthalpy at 298.15 K (kcal/mol): -1736.003020991
Atomization free energy at 298.15 K (kcal/mol): -1593.385913016