Molecule SMILES: NC(C#N)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.63784, 1.30911, 1.03083
Dipole moment mu (Debye): 4.2787
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1162.2317
Zero-point vibrational energy (Hartree): 0.135365
Internal energy at 0 K (Hartree): -455.114265
Internal energy at 298.15 K (Hartree): -455.104941
Enthalpy at 298.15 K (Hartree): -455.103997
Free energy at 298.15 K (Hartree): -455.14894
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1619.814709569
Atomization energy at 298.15 K (kcal/mol): -1629.072349846
Atomization enthalpy at 298.15 K (kcal/mol): -1638.555265854
Atomization free energy at 298.15 K (kcal/mol): -1504.817410229