Molecule SMILES: O=CC1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.5662, 1.5346, 1.32832
Dipole moment mu (Debye): 2.5563
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 981.0758
Zero-point vibrational energy (Hartree): 0.14976
Internal energy at 0 K (Hartree): -401.896813
Internal energy at 298.15 K (Hartree): -401.890023
Enthalpy at 298.15 K (Hartree): -401.889079
Free energy at 298.15 K (Hartree): -401.928137
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1768.6416466081
Atomization energy at 298.15 K (kcal/mol): -1780.3792024531
Atomization enthalpy at 298.15 K (kcal/mol): -1790.455114466
Atomization free energy at 298.15 K (kcal/mol): -1645.4202143141