Molecule SMILES: NCC1(C#N)C(O)C1O
Rotational constants A, B, C (GHz): 1.98304, 1.45742, 1.13561
Dipole moment mu (Debye): 5.6342
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1143.0435
Zero-point vibrational energy (Hartree): 0.135197
Internal energy at 0 K (Hartree): -455.116825
Internal energy at 298.15 K (Hartree): -455.107268
Enthalpy at 298.15 K (Hartree): -455.106324
Free energy at 298.15 K (Hartree): -455.151005
Heat capacity at 298.15 K (cal/mol K): 34.893
Atomization energy at 0 K (kcal/mol): -1621.421132609
Atomization energy at 298.15 K (kcal/mol): -1630.532563289
Atomization enthalpy at 298.15 K (kcal/mol): -1640.015479297
Atomization free energy at 298.15 K (kcal/mol): -1506.113216314