Molecule SMILES: C1CC12CC(C2)C(=O)N
Rotational constants A, B, C (GHz): 4.51371, 0.88628, 0.84946
Dipole moment mu (Debye): 3.4011
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1422.2673
Zero-point vibrational energy (Hartree): 0.170804
Internal energy at 0 K (Hartree): -403.161267
Internal energy at 298.15 K (Hartree): -403.151941
Enthalpy at 298.15 K (Hartree): -403.150997
Free energy at 298.15 K (Hartree): -403.196712
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1934.24629178
Atomization energy at 298.15 K (kcal/mol): -1946.169590289
Atomization enthalpy at 298.15 K (kcal/mol): -1957.431494312
Atomization free energy at 298.15 K (kcal/mol): -1800.239862303