Molecule SMILES: OC1C2CN3CC3C12O
Rotational constants A, B, C (GHz): 2.20959, 1.82031, 1.50114
Dipole moment mu (Debye): 2.4384
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 971.0994
Zero-point vibrational energy (Hartree): 0.148129
Internal energy at 0 K (Hartree): -439.025788
Internal energy at 298.15 K (Hartree): -439.017953
Enthalpy at 298.15 K (Hartree): -439.017009
Free energy at 298.15 K (Hartree): -439.057524
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1712.89876712
Atomization energy at 298.15 K (kcal/mol): -1723.979948551
Atomization enthalpy at 298.15 K (kcal/mol): -1734.055860564
Atomization free energy at 298.15 K (kcal/mol): -1589.679844862