Molecule SMILES: O=CCC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.25277, 1.01715, 0.9955
Dipole moment mu (Debye): 2.3886
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1230.6392
Zero-point vibrational energy (Hartree): 0.147469
Internal energy at 0 K (Hartree): -401.87478
Internal energy at 298.15 K (Hartree): -401.867
Enthalpy at 298.15 K (Hartree): -401.866056
Free energy at 298.15 K (Hartree): -401.908029
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1754.815740811
Atomization energy at 298.15 K (kcal/mol): -1765.9320627461
Atomization enthalpy at 298.15 K (kcal/mol): -1776.007974759
Atomization free energy at 298.15 K (kcal/mol): -1632.802263342