Molecule SMILES: CC12CCN1C2CO
Rotational constants A, B, C (GHz): 3.00019, 1.68279, 1.37449
Dipole moment mu (Debye): 2.283
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 986.9694
Zero-point vibrational energy (Hartree): 0.1654
Internal energy at 0 K (Hartree): -365.011525
Internal energy at 298.15 K (Hartree): -365.003223
Enthalpy at 298.15 K (Hartree): -365.002279
Free energy at 298.15 K (Hartree): -365.04414
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1744.12989005
Atomization energy at 298.15 K (kcal/mol): -1755.806577522
Atomization enthalpy at 298.15 K (kcal/mol): -1766.476113049
Atomization free energy at 298.15 K (kcal/mol): -1617.4747285081