Molecule SMILES: CN(C)C1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.17232, 1.47993, 1.11299
Dipole moment mu (Debye): 4.715
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1167.3901
Zero-point vibrational energy (Hartree): 0.158041
Internal energy at 0 K (Hartree): -419.186605
Internal energy at 298.15 K (Hartree): -419.177043
Enthalpy at 298.15 K (Hartree): -419.176099
Free energy at 298.15 K (Hartree): -419.220831
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -1801.541943478
Atomization energy at 298.15 K (kcal/mol): -1812.4279696101
Atomization enthalpy at 298.15 K (kcal/mol): -1823.096877628
Atomization free energy at 298.15 K (kcal/mol): -1673.147954497