Molecule SMILES: CC1CN2CC2(CO)C1
Rotational constants A, B, C (GHz): 3.01426, 1.18122, 1.09972
Dipole moment mu (Debye): 1.911
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1238.9679
Zero-point vibrational energy (Hartree): 0.195261
Internal energy at 0 K (Hartree): -404.333044
Internal energy at 298.15 K (Hartree): -404.323996
Enthalpy at 298.15 K (Hartree): -404.323052
Free energy at 298.15 K (Hartree): -404.366802
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -2041.695285359
Atomization energy at 298.15 K (kcal/mol): -2055.5701368581
Atomization enthalpy at 298.15 K (kcal/mol): -2068.018032891
Atomization free energy at 298.15 K (kcal/mol): -1893.259286427