Molecule SMILES: NC(C#N)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.62841, 0.99028, 0.90239
Dipole moment mu (Debye): 3.0444
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1305.552
Zero-point vibrational energy (Hartree): 0.147682
Internal energy at 0 K (Hartree): -435.228502
Internal energy at 298.15 K (Hartree): -435.218931
Enthalpy at 298.15 K (Hartree): -435.217987
Free energy at 298.15 K (Hartree): -435.263212
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1679.228516707
Atomization energy at 298.15 K (kcal/mol): -1689.219715005
Atomization enthalpy at 298.15 K (kcal/mol): -1699.295627018
Atomization free energy at 298.15 K (kcal/mol): -1557.515616049