Molecule SMILES: OCC1(O)CC1CC#N
Rotational constants A, B, C (GHz): 3.04877, 0.91905, 0.79834
Dipole moment mu (Debye): 4.7278
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1425.708
Zero-point vibrational energy (Hartree): 0.146009
Internal energy at 0 K (Hartree): -439.076546
Internal energy at 298.15 K (Hartree): -439.066976
Enthalpy at 298.15 K (Hartree): -439.066032
Free energy at 298.15 K (Hartree): -439.111591
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1744.7498689421
Atomization energy at 298.15 K (kcal/mol): -1754.7423222581
Atomization enthalpy at 298.15 K (kcal/mol): -1764.818234271
Atomization free energy at 298.15 K (kcal/mol): -1623.607373965