Molecule SMILES: NC1(C#N)C(O)CC1O
Rotational constants A, B, C (GHz): 1.86889, 1.63216, 1.16778
Dipole moment mu (Debye): 3.9748
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1107.1461
Zero-point vibrational energy (Hartree): 0.135762
Internal energy at 0 K (Hartree): -455.135341
Internal energy at 298.15 K (Hartree): -455.126128
Enthalpy at 298.15 K (Hartree): -455.125184
Free energy at 298.15 K (Hartree): -455.169384
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1633.040089253
Atomization energy at 298.15 K (kcal/mol): -1642.367383029
Atomization enthalpy at 298.15 K (kcal/mol): -1651.850299037
Atomization free energy at 298.15 K (kcal/mol): -1517.646204225