Molecule SMILES: OC1CC2CC3C1CN23
Rotational constants A, B, C (GHz): 2.64354, 1.86964, 1.67738
Dipole moment mu (Debye): 2.091
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 921.7723
Zero-point vibrational energy (Hartree): 0.174504
Internal energy at 0 K (Hartree): -403.10441
Internal energy at 298.15 K (Hartree): -403.097533
Enthalpy at 298.15 K (Hartree): -403.096589
Free energy at 298.15 K (Hartree): -403.135123
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1898.568012567
Atomization energy at 298.15 K (kcal/mol): -1912.028080617
Atomization enthalpy at 298.15 K (kcal/mol): -1923.28998464
Atomization free energy at 298.15 K (kcal/mol): -1761.5922105021