Molecule SMILES: OC1CC2CCN3C1C23
Rotational constants A, B, C (GHz): 2.53477, 1.77896, 1.67713
Dipole moment mu (Debye): 2.8132
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 945.1697
Zero-point vibrational energy (Hartree): 0.174713
Internal energy at 0 K (Hartree): -403.134837
Internal energy at 298.15 K (Hartree): -403.12766
Enthalpy at 298.15 K (Hartree): -403.126716
Free energy at 298.15 K (Hartree): -403.166271
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1917.6612289101
Atomization energy at 298.15 K (kcal/mol): -1930.93304426
Atomization enthalpy at 298.15 K (kcal/mol): -1942.194948283
Atomization free energy at 298.15 K (kcal/mol): -1781.137860834