Molecule SMILES: COCC1NC1(C)C#N
Rotational constants A, B, C (GHz): 3.87475, 0.77397, 0.7213
Dipole moment mu (Debye): 3.7053
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1612.6522
Zero-point vibrational energy (Hartree): 0.157442
Internal energy at 0 K (Hartree): -419.183705
Internal energy at 298.15 K (Hartree): -419.173592
Enthalpy at 298.15 K (Hartree): -419.172648
Free energy at 298.15 K (Hartree): -419.219473
Heat capacity at 298.15 K (cal/mol K): 35.283
Atomization energy at 0 K (kcal/mol): -1799.722167378
Atomization energy at 298.15 K (kcal/mol): -1810.2624360511
Atomization enthalpy at 298.15 K (kcal/mol): -1820.931344069
Atomization free energy at 298.15 K (kcal/mol): -1672.295797275