Molecule SMILES: CC12CCN1C(=O)NC2
Rotational constants A, B, C (GHz): 2.65016, 1.68837, 1.29109
Dipole moment mu (Debye): 4.4153
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1034.2216
Zero-point vibrational energy (Hartree): 0.161325
Internal energy at 0 K (Hartree): -419.24344
Internal energy at 298.15 K (Hartree): -419.235277
Enthalpy at 298.15 K (Hartree): -419.234333
Free energy at 298.15 K (Hartree): -419.276412
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1837.2064174931
Atomization energy at 298.15 K (kcal/mol): -1848.9703287161
Atomization enthalpy at 298.15 K (kcal/mol): -1859.639236734
Atomization free energy at 298.15 K (kcal/mol): -1708.025532226