Molecule SMILES: OCC1NC1(CO)C#N
Rotational constants A, B, C (GHz): 2.5151, 1.05338, 0.84543
Dipole moment mu (Debye): 3.2914
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1357.0558
Zero-point vibrational energy (Hartree): 0.135307
Internal energy at 0 K (Hartree): -455.113219
Internal energy at 298.15 K (Hartree): -455.10363
Enthalpy at 298.15 K (Hartree): -455.102686
Free energy at 298.15 K (Hartree): -455.148467
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1619.1583351551
Atomization energy at 298.15 K (kcal/mol): -1628.2496855471
Atomization enthalpy at 298.15 K (kcal/mol): -1637.732601555
Atomization free energy at 298.15 K (kcal/mol): -1504.520598472