Molecule SMILES: CCN1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.93268, 2.03787, 1.47081
Dipole moment mu (Debye): 3.6852
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 903.697
Zero-point vibrational energy (Hartree): 0.142276
Internal energy at 0 K (Hartree): -363.856474
Internal energy at 298.15 K (Hartree): -363.848793
Enthalpy at 298.15 K (Hartree): -363.847849
Free energy at 298.15 K (Hartree): -363.888923
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1647.176612005
Atomization energy at 298.15 K (kcal/mol): -1657.465877078
Atomization enthalpy at 298.15 K (kcal/mol): -1666.949420595
Atomization free energy at 298.15 K (kcal/mol): -1533.788245741