Molecule SMILES: CC1N2CCC2C11CO1
Rotational constants A, B, C (GHz): 2.3885, 1.72112, 1.26205
Dipole moment mu (Debye): 2.3131
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1069.6097
Zero-point vibrational energy (Hartree): 0.170868
Internal energy at 0 K (Hartree): -403.079056
Internal energy at 298.15 K (Hartree): -403.070803
Enthalpy at 298.15 K (Hartree): -403.069858
Free energy at 298.15 K (Hartree): -403.112087
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1882.658149381
Atomization energy at 298.15 K (kcal/mol): -1895.2547650471
Atomization enthalpy at 298.15 K (kcal/mol): -1906.516041561
Atomization free energy at 298.15 K (kcal/mol): -1747.136913178