Molecule SMILES: CCC1C2C(C)C(=O)N12
Rotational constants A, B, C (GHz): 2.26683, 1.36384, 1.19519
Dipole moment mu (Debye): 3.8949
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1182.7615
Zero-point vibrational energy (Hartree): 0.170038
Internal energy at 0 K (Hartree): -403.136791
Internal energy at 298.15 K (Hartree): -403.127595
Enthalpy at 298.15 K (Hartree): -403.126651
Free energy at 298.15 K (Hartree): -403.170829
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1918.8873814961
Atomization energy at 298.15 K (kcal/mol): -1930.8922561751
Atomization enthalpy at 298.15 K (kcal/mol): -1942.154160198
Atomization free energy at 298.15 K (kcal/mol): -1783.9980468561