Molecule SMILES: CC1N2CCC12CO
Rotational constants A, B, C (GHz): 3.63214, 1.63426, 1.40194
Dipole moment mu (Debye): 1.9765
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 964.4633
Zero-point vibrational energy (Hartree): 0.165767
Internal energy at 0 K (Hartree): -365.015807
Internal energy at 298.15 K (Hartree): -365.007667
Enthalpy at 298.15 K (Hartree): -365.006723
Free energy at 298.15 K (Hartree): -365.048182
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1746.816883588
Atomization energy at 298.15 K (kcal/mol): -1758.5952275181
Atomization enthalpy at 298.15 K (kcal/mol): -1769.264763045
Atomization free energy at 298.15 K (kcal/mol): -1620.011119886