Molecule SMILES: C1CCC2(C1)C(=O)CN2
Rotational constants A, B, C (GHz): 2.94087, 1.28698, 1.1683
Dipole moment mu (Debye): 2.5595
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1155.2193
Zero-point vibrational energy (Hartree): 0.17221
Internal energy at 0 K (Hartree): -403.160594
Internal energy at 298.15 K (Hartree): -403.152262
Enthalpy at 298.15 K (Hartree): -403.151318
Free energy at 298.15 K (Hartree): -403.19466
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1933.823978223
Atomization energy at 298.15 K (kcal/mol): -1946.3710206781
Atomization enthalpy at 298.15 K (kcal/mol): -1957.632924701
Atomization free energy at 298.15 K (kcal/mol): -1798.952213835