Molecule SMILES: CC(O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.56762, 1.59346, 1.45275
Dipole moment mu (Debye): 2.0735
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 959.488
Zero-point vibrational energy (Hartree): 0.165111
Internal energy at 0 K (Hartree): -365.014643
Internal energy at 298.15 K (Hartree): -365.006382
Enthalpy at 298.15 K (Hartree): -365.005438
Free energy at 298.15 K (Hartree): -365.047446
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1746.086463112
Atomization energy at 298.15 K (kcal/mol): -1757.788878453
Atomization enthalpy at 298.15 K (kcal/mol): -1768.45841398
Atomization free energy at 298.15 K (kcal/mol): -1619.549273262