Molecule SMILES: NC(C#N)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.02992, 1.58216, 1.13674
Dipole moment mu (Debye): 3.227
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1114.93
Zero-point vibrational energy (Hartree): 0.134818
Internal energy at 0 K (Hartree): -455.120992
Internal energy at 298.15 K (Hartree): -455.111534
Enthalpy at 298.15 K (Hartree): -455.11059
Free energy at 298.15 K (Hartree): -455.155132
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -1624.035962612
Atomization energy at 298.15 K (kcal/mol): -1633.209516683
Atomization enthalpy at 298.15 K (kcal/mol): -1642.692432691
Atomization free energy at 298.15 K (kcal/mol): -1508.702945957