Molecule SMILES: OCC1NC1CC#N
Rotational constants A, B, C (GHz): 6.20519, 0.91279, 0.87869
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1275.7954
Zero-point vibrational energy (Hartree): 0.130866
Internal energy at 0 K (Hartree): -379.900729
Internal energy at 298.15 K (Hartree): -379.89237
Enthalpy at 298.15 K (Hartree): -379.891426
Free energy at 298.15 K (Hartree): -379.93457
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1526.342851456
Atomization energy at 298.15 K (kcal/mol): -1535.317485174
Atomization enthalpy at 298.15 K (kcal/mol): -1544.208032686
Atomization free energy at 298.15 K (kcal/mol): -1420.205351687