Molecule SMILES: OC1CC2(CN2)C11CO1
Rotational constants A, B, C (GHz): 2.47473, 1.5647, 1.14525
Dipole moment mu (Debye): 2.6808
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1094.3342
Zero-point vibrational energy (Hartree): 0.14691
Internal energy at 0 K (Hartree): -439.014282
Internal energy at 298.15 K (Hartree): -439.005938
Enthalpy at 298.15 K (Hartree): -439.004994
Free energy at 298.15 K (Hartree): -439.047176
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1705.678648566
Atomization energy at 298.15 K (kcal/mol): -1716.440427916
Atomization enthalpy at 298.15 K (kcal/mol): -1726.516339929
Atomization free energy at 298.15 K (kcal/mol): -1583.18638173