Molecule SMILES: OC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 3.17145, 2.16111, 1.82102
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 808.2209
Zero-point vibrational energy (Hartree): 0.14226
Internal energy at 0 K (Hartree): -363.76398
Internal energy at 298.15 K (Hartree): -363.756974
Enthalpy at 298.15 K (Hartree): -363.756029
Free energy at 298.15 K (Hartree): -363.794663
Heat capacity at 298.15 K (cal/mol K): 28.127
Atomization energy at 0 K (kcal/mol): -1589.135794559
Atomization energy at 298.15 K (kcal/mol): -1599.848628207
Atomization enthalpy at 298.15 K (kcal/mol): -1609.331544215
Atomization free energy at 298.15 K (kcal/mol): -1474.6392474011