Molecule SMILES: CC(C)C12CC(=O)C1N2
Rotational constants A, B, C (GHz): 3.18613, 1.1136, 1.01577
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1263.2343
Zero-point vibrational energy (Hartree): 0.169841
Internal energy at 0 K (Hartree): -403.135007
Internal energy at 298.15 K (Hartree): -403.125913
Enthalpy at 298.15 K (Hartree): -403.124968
Free energy at 298.15 K (Hartree): -403.168963
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -1917.76790544
Atomization energy at 298.15 K (kcal/mol): -1929.8367860371
Atomization enthalpy at 298.15 K (kcal/mol): -1941.098062551
Atomization free energy at 298.15 K (kcal/mol): -1782.8271150621