Molecule SMILES: CC1(CC1)c2ncco2
Rotational constants A, B, C (GHz): 3.576, 1.33462, 1.05931
Dipole moment mu (Debye): 1.2123
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1145.995
Zero-point vibrational energy (Hartree): 0.14856
Internal energy at 0 K (Hartree): -401.976764
Internal energy at 298.15 K (Hartree): -401.968745
Enthalpy at 298.15 K (Hartree): -401.967801
Free energy at 298.15 K (Hartree): -402.009992
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1818.811618667
Atomization energy at 298.15 K (kcal/mol): -1829.7779659511
Atomization enthalpy at 298.15 K (kcal/mol): -1839.853877964
Atomization free energy at 298.15 K (kcal/mol): -1696.7849635091