Molecule SMILES: CC1(OCCO1)C#N
Rotational constants A, B, C (GHz): 2.90699, 2.07802, 1.72681
Dipole moment mu (Debye): 3.4347
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 823.8258
Zero-point vibrational energy (Hartree): 0.118345
Internal energy at 0 K (Hartree): -399.812838
Internal energy at 298.15 K (Hartree): -399.805021
Enthalpy at 298.15 K (Hartree): -399.804076
Free energy at 298.15 K (Hartree): -399.845644
Heat capacity at 298.15 K (cal/mol K): 27.513
Atomization energy at 0 K (kcal/mol): -1483.4613964321
Atomization energy at 298.15 K (kcal/mol): -1491.887587284
Atomization enthalpy at 298.15 K (kcal/mol): -1500.184511282
Atomization free energy at 298.15 K (kcal/mol): -1383.411988981