Molecule SMILES: OCC1(COCO1)C#N
Rotational constants A, B, C (GHz): 2.2528, 1.504, 1.18776
Dipole moment mu (Debye): 3.8492
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1076.8204
Zero-point vibrational energy (Hartree): 0.124268
Internal energy at 0 K (Hartree): -475.018851
Internal energy at 298.15 K (Hartree): -475.010356
Enthalpy at 298.15 K (Hartree): -475.009412
Free energy at 298.15 K (Hartree): -475.052606
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1572.2125043381
Atomization energy at 298.15 K (kcal/mol): -1581.101796832
Atomization enthalpy at 298.15 K (kcal/mol): -1589.991716835
Atomization free energy at 298.15 K (kcal/mol): -1463.375460851