Molecule SMILES: OC12CN(C1)C21CCC1
Rotational constants A, B, C (GHz): 2.71539, 1.52414, 1.39599
Dipole moment mu (Debye): 1.5254
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1044.924
Zero-point vibrational energy (Hartree): 0.171548
Internal energy at 0 K (Hartree): -403.062643
Internal energy at 298.15 K (Hartree): -403.054659
Enthalpy at 298.15 K (Hartree): -403.053714
Free energy at 298.15 K (Hartree): -403.094915
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1872.358844164
Atomization energy at 298.15 K (kcal/mol): -1885.124259751
Atomization enthalpy at 298.15 K (kcal/mol): -1896.385536265
Atomization free energy at 298.15 K (kcal/mol): -1736.3613286301