Molecule SMILES: C1C(CO1)(CC#N)N
Rotational constants A, B, C (GHz): 3.95372, 1.40904, 1.30154
Dipole moment mu (Debye): 2.8782
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 966.7738
Zero-point vibrational energy (Hartree): 0.130679
Internal energy at 0 K (Hartree): -379.904078
Internal energy at 298.15 K (Hartree): -379.895991
Enthalpy at 298.15 K (Hartree): -379.895046
Free energy at 298.15 K (Hartree): -379.936931
Heat capacity at 298.15 K (cal/mol K): 29.034
Atomization energy at 0 K (kcal/mol): -1528.444379097
Atomization energy at 298.15 K (kcal/mol): -1537.589695263
Atomization enthalpy at 298.15 K (kcal/mol): -1546.479615266
Atomization free energy at 298.15 K (kcal/mol): -1421.686900436