Molecule SMILES: O=C1CN2CCC3C2C13
Rotational constants A, B, C (GHz): 2.95794, 1.71083, 1.50829
Dipole moment mu (Debye): 2.765
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 937.1419
Zero-point vibrational energy (Hartree): 0.151043
Internal energy at 0 K (Hartree): -401.956516
Internal energy at 298.15 K (Hartree): -401.949862
Enthalpy at 298.15 K (Hartree): -401.948917
Free energy at 298.15 K (Hartree): -401.987588
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1806.105816435
Atomization energy at 298.15 K (kcal/mol): -1817.9287135041
Atomization enthalpy at 298.15 K (kcal/mol): -1828.003998008
Atomization free energy at 298.15 K (kcal/mol): -1682.726251873