Molecule SMILES: CN1CC2(C1)CCCO2
Rotational constants A, B, C (GHz): 4.31104, 1.01884, 0.97142
Dipole moment mu (Debye): 2.13
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1335.2705
Zero-point vibrational energy (Hartree): 0.194741
Internal energy at 0 K (Hartree): -404.330822
Internal energy at 298.15 K (Hartree): -404.322021
Enthalpy at 298.15 K (Hartree): -404.321076
Free energy at 298.15 K (Hartree): -404.365155
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -2040.3009603611
Atomization energy at 298.15 K (kcal/mol): -2054.3308065831
Atomization enthalpy at 298.15 K (kcal/mol): -2066.778075107
Atomization free energy at 298.15 K (kcal/mol): -1892.2257791041