Molecule SMILES: c1coc(c1CC#N)N
Rotational constants A, B, C (GHz): 3.33382, 1.28436, 0.97051
Dipole moment mu (Debye): 2.4438
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1146.592
Zero-point vibrational energy (Hartree): 0.113578
Internal energy at 0 K (Hartree): -416.849487
Internal energy at 298.15 K (Hartree): -416.841294
Enthalpy at 298.15 K (Hartree): -416.84035
Free energy at 298.15 K (Hartree): -416.882718
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1590.682604244
Atomization energy at 298.15 K (kcal/mol): -1598.873479221
Atomization enthalpy at 298.15 K (kcal/mol): -1607.170403219
Atomization free energy at 298.15 K (kcal/mol): -1488.406167352