Molecule SMILES: CCOC1(CC1)CC#N
Rotational constants A, B, C (GHz): 1.88733, 1.30043, 0.89296
Dipole moment mu (Debye): 4.5601
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1378.44
Zero-point vibrational energy (Hartree): 0.168881
Internal energy at 0 K (Hartree): -403.145478
Internal energy at 298.15 K (Hartree): -403.135559
Enthalpy at 298.15 K (Hartree): -403.134614
Free energy at 298.15 K (Hartree): -403.181358
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1924.3385521791
Atomization energy at 298.15 K (kcal/mol): -1935.889737851
Atomization enthalpy at 298.15 K (kcal/mol): -1947.151014365
Atomization free energy at 298.15 K (kcal/mol): -1790.605089117