Molecule SMILES: CC1OCC(CC#N)O1
Rotational constants A, B, C (GHz): 2.99501, 1.1076, 0.90408
Dipole moment mu (Debye): 4.3374
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1296.7248
Zero-point vibrational energy (Hartree): 0.147451
Internal energy at 0 K (Hartree): -439.108595
Internal energy at 298.15 K (Hartree): -439.09977
Enthalpy at 298.15 K (Hartree): -439.098826
Free energy at 298.15 K (Hartree): -439.14313
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1764.8609048831
Atomization energy at 298.15 K (kcal/mol): -1775.3208524041
Atomization enthalpy at 298.15 K (kcal/mol): -1785.396764417
Atomization free energy at 298.15 K (kcal/mol): -1643.398380316