Molecule SMILES: OC12CN3C4CC4C1C23
Rotational constants A, B, C (GHz): 3.41043, 1.63523, 1.51454
Dipole moment mu (Debye): 0.4095
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 929.22
Zero-point vibrational energy (Hartree): 0.149556
Internal energy at 0 K (Hartree): -401.865683
Internal energy at 298.15 K (Hartree): -401.859022
Enthalpy at 298.15 K (Hartree): -401.858078
Free energy at 298.15 K (Hartree): -401.89623
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1749.107291438
Atomization energy at 298.15 K (kcal/mol): -1760.925795944
Atomization enthalpy at 298.15 K (kcal/mol): -1771.001707957
Atomization free energy at 298.15 K (kcal/mol): -1625.398284651