Molecule SMILES: OCC1(CN1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.61494, 1.3871, 1.0194
Dipole moment mu (Debye): 3.9679
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1131.117
Zero-point vibrational energy (Hartree): 0.111406
Internal energy at 0 K (Hartree): -453.926016
Internal energy at 298.15 K (Hartree): -453.91712
Enthalpy at 298.15 K (Hartree): -453.916176
Free energy at 298.15 K (Hartree): -453.960197
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1502.0293877421
Atomization energy at 298.15 K (kcal/mol): -1509.7784963831
Atomization enthalpy at 298.15 K (kcal/mol): -1518.0754203811
Atomization free energy at 298.15 K (kcal/mol): -1400.093060728