Molecule SMILES: OCC1(CC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.53012, 1.35985, 1.01735
Dipole moment mu (Debye): 6.1957
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1176.1891
Zero-point vibrational energy (Hartree): 0.146421
Internal energy at 0 K (Hartree): -439.07153
Internal energy at 298.15 K (Hartree): -439.062172
Enthalpy at 298.15 K (Hartree): -439.061227
Free energy at 298.15 K (Hartree): -439.105864
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -1741.6022837981
Atomization energy at 298.15 K (kcal/mol): -1751.7277690221
Atomization enthalpy at 298.15 K (kcal/mol): -1761.803053526
Atomization free energy at 298.15 K (kcal/mol): -1620.0136299221