Molecule SMILES: CC12CCN1C21COC1
Rotational constants A, B, C (GHz): 2.77766, 1.49308, 1.19533
Dipole moment mu (Debye): 2.334
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1107.4793
Zero-point vibrational energy (Hartree): 0.170807
Internal energy at 0 K (Hartree): -403.081836
Internal energy at 298.15 K (Hartree): -403.07343
Enthalpy at 298.15 K (Hartree): -403.072486
Free energy at 298.15 K (Hartree): -403.114693
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1884.402624401
Atomization energy at 298.15 K (kcal/mol): -1896.90323119
Atomization enthalpy at 298.15 K (kcal/mol): -1908.165135213
Atomization free energy at 298.15 K (kcal/mol): -1748.772201632