Molecule SMILES: O=C1CC2(CN12)C1CC1
Rotational constants A, B, C (GHz): 4.68404, 1.04351, 0.97279
Dipole moment mu (Debye): 4.3016
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1236.3454
Zero-point vibrational energy (Hartree): 0.147609
Internal energy at 0 K (Hartree): -401.916794
Internal energy at 298.15 K (Hartree): -401.908832
Enthalpy at 298.15 K (Hartree): -401.907888
Free energy at 298.15 K (Hartree): -401.949862
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -1781.179903937
Atomization energy at 298.15 K (kcal/mol): -1792.1820192341
Atomization enthalpy at 298.15 K (kcal/mol): -1802.257931247
Atomization free energy at 298.15 K (kcal/mol): -1659.052847339