Molecule SMILES: O=C1CN2CC3C2CC13
Rotational constants A, B, C (GHz): 2.83415, 1.88206, 1.61707
Dipole moment mu (Debye): 2.6327
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 896.0516
Zero-point vibrational energy (Hartree): 0.150726
Internal energy at 0 K (Hartree): -401.919162
Internal energy at 298.15 K (Hartree): -401.912709
Enthalpy at 298.15 K (Hartree): -401.911765
Free energy at 298.15 K (Hartree): -401.949787
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1782.665845249
Atomization energy at 298.15 K (kcal/mol): -1794.6148716271
Atomization enthalpy at 298.15 K (kcal/mol): -1804.69078364
Atomization free energy at 298.15 K (kcal/mol): -1659.0057841641