Molecule SMILES: NC1(CC1O)C(O)C#N
Rotational constants A, B, C (GHz): 2.99623, 1.0955, 1.00039
Dipole moment mu (Debye): 1.1473
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1217.0689
Zero-point vibrational energy (Hartree): 0.134239
Internal energy at 0 K (Hartree): -455.120632
Internal energy at 298.15 K (Hartree): -455.110871
Enthalpy at 298.15 K (Hartree): -455.109927
Free energy at 298.15 K (Hartree): -455.155693
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1623.810059372
Atomization energy at 298.15 K (kcal/mol): -1632.793478216
Atomization enthalpy at 298.15 K (kcal/mol): -1642.2763942241
Atomization free energy at 298.15 K (kcal/mol): -1509.054978506