Molecule SMILES: O=CN1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.31132, 1.54358, 1.31785
Dipole moment mu (Debye): 4.2591
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 997.7082
Zero-point vibrational energy (Hartree): 0.150338
Internal energy at 0 K (Hartree): -401.929738
Internal energy at 298.15 K (Hartree): -401.922968
Enthalpy at 298.15 K (Hartree): -401.922024
Free energy at 298.15 K (Hartree): -401.961452
Heat capacity at 298.15 K (cal/mol K): 27.249
Atomization energy at 0 K (kcal/mol): -1789.302380433
Atomization energy at 298.15 K (kcal/mol): -1801.0524864581
Atomization enthalpy at 298.15 K (kcal/mol): -1811.128398471
Atomization free energy at 298.15 K (kcal/mol): -1666.325676649