Molecule SMILES: OCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.88423, 1.06876, 0.90397
Dipole moment mu (Debye): 4.0207
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1236.2147
Zero-point vibrational energy (Hartree): 0.130511
Internal energy at 0 K (Hartree): -379.898223
Internal energy at 298.15 K (Hartree): -379.889798
Enthalpy at 298.15 K (Hartree): -379.888853
Free energy at 298.15 K (Hartree): -379.931926
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1524.770313902
Atomization energy at 298.15 K (kcal/mol): -1533.703532026
Atomization enthalpy at 298.15 K (kcal/mol): -1542.593452029
Atomization free energy at 298.15 K (kcal/mol): -1418.546217891