Molecule SMILES: CN1CC2(C1)CO2
Rotational constants A, B, C (GHz): 7.5801, 1.75276, 1.65057
Dipole moment mu (Debye): 2.3196
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 793.8334
Zero-point vibrational energy (Hartree): 0.136024
Internal energy at 0 K (Hartree): -325.721011
Internal energy at 298.15 K (Hartree): -325.71415
Enthalpy at 298.15 K (Hartree): -325.713206
Free energy at 298.15 K (Hartree): -325.751678
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1466.020411286
Atomization energy at 298.15 K (kcal/mol): -1475.935053486
Atomization enthalpy at 298.15 K (kcal/mol): -1484.826228507
Atomization free energy at 298.15 K (kcal/mol): -1360.640942389