Molecule SMILES: CC12CN1C1CCC21O
Rotational constants A, B, C (GHz): 2.47708, 1.8705, 1.36344
Dipole moment mu (Debye): 2.2118
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1016.2987
Zero-point vibrational energy (Hartree): 0.170374
Internal energy at 0 K (Hartree): -403.08142
Internal energy at 298.15 K (Hartree): -403.07314
Enthalpy at 298.15 K (Hartree): -403.072196
Free energy at 298.15 K (Hartree): -403.113469
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -1884.141580657
Atomization energy at 298.15 K (kcal/mol): -1896.7212535801
Atomization enthalpy at 298.15 K (kcal/mol): -1907.983157603
Atomization free energy at 298.15 K (kcal/mol): -1748.004130616