Molecule SMILES: C1CC1CC(=O)N
Rotational constants A, B, C (GHz): 6.47582, 1.54091, 1.31938
Dipole moment mu (Debye): 3.8081
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 899.1938
Zero-point vibrational energy (Hartree): 0.136643
Internal energy at 0 K (Hartree): -325.800699
Internal energy at 298.15 K (Hartree): -325.792947
Enthalpy at 298.15 K (Hartree): -325.792003
Free energy at 298.15 K (Hartree): -325.833231
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1516.025348478
Atomization energy at 298.15 K (kcal/mol): -1525.380880159
Atomization enthalpy at 298.15 K (kcal/mol): -1534.27205518
Atomization free energy at 298.15 K (kcal/mol): -1411.816183866