Molecule SMILES: CC1(C(=O)C2(N1)CC2)C
Rotational constants A, B, C (GHz): 2.67513, 1.31555, 1.19706
Dipole moment mu (Debye): 2.361
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1171.5562
Zero-point vibrational energy (Hartree): 0.16889
Internal energy at 0 K (Hartree): -403.140305
Internal energy at 298.15 K (Hartree): -403.130858
Enthalpy at 298.15 K (Hartree): -403.129914
Free energy at 298.15 K (Hartree): -403.174361
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1921.0924481221
Atomization energy at 298.15 K (kcal/mol): -1932.939818042
Atomization enthalpy at 298.15 K (kcal/mol): -1944.201722065
Atomization free energy at 298.15 K (kcal/mol): -1786.214408644