Molecule SMILES: NC(C#N)C1OCCO1
Rotational constants A, B, C (GHz): 2.53798, 1.41618, 1.20522
Dipole moment mu (Debye): 2.3206
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1090.1624
Zero-point vibrational energy (Hartree): 0.137184
Internal energy at 0 K (Hartree): -455.146751
Internal energy at 298.15 K (Hartree): -455.138075
Enthalpy at 298.15 K (Hartree): -455.137131
Free energy at 298.15 K (Hartree): -455.180708
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1640.199966943
Atomization energy at 298.15 K (kcal/mol): -1649.864233052
Atomization enthalpy at 298.15 K (kcal/mol): -1659.34714906
Atomization free energy at 298.15 K (kcal/mol): -1524.752116141