Molecule SMILES: O=C1CC2CN3CC3C12
Rotational constants A, B, C (GHz): 3.0674, 1.60626, 1.31205
Dipole moment mu (Debye): 2.0705
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 991.7996
Zero-point vibrational energy (Hartree): 0.149494
Internal energy at 0 K (Hartree): -401.932311
Internal energy at 298.15 K (Hartree): -401.925259
Enthalpy at 298.15 K (Hartree): -401.924314
Free energy at 298.15 K (Hartree): -401.963865
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1790.9169610901
Atomization energy at 298.15 K (kcal/mol): -1802.490109577
Atomization enthalpy at 298.15 K (kcal/mol): -1812.565394081
Atomization free energy at 298.15 K (kcal/mol): -1667.839855866