Molecule SMILES: NC(C#N)C1OCC1O
Rotational constants A, B, C (GHz): 3.00792, 1.16545, 1.02756
Dipole moment mu (Debye): 7.2695
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1184.3341
Zero-point vibrational energy (Hartree): 0.135881
Internal energy at 0 K (Hartree): -455.116697
Internal energy at 298.15 K (Hartree): -455.107594
Enthalpy at 298.15 K (Hartree): -455.106649
Free energy at 298.15 K (Hartree): -455.150875
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1621.340811457
Atomization energy at 298.15 K (kcal/mol): -1630.737131223
Atomization enthalpy at 298.15 K (kcal/mol): -1640.219419722
Atomization free energy at 298.15 K (kcal/mol): -1506.031640144