Molecule SMILES: CCC1(C)OC1(C)C#N
Rotational constants A, B, C (GHz): 2.91744, 1.16899, 0.95745
Dipole moment mu (Debye): 4.1299
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1297.7939
Zero-point vibrational energy (Hartree): 0.167424
Internal energy at 0 K (Hartree): -403.159383
Internal energy at 298.15 K (Hartree): -403.148896
Enthalpy at 298.15 K (Hartree): -403.147952
Free energy at 298.15 K (Hartree): -403.195089
Heat capacity at 298.15 K (cal/mol K): 37.607
Atomization energy at 0 K (kcal/mol): -1933.0640648241
Atomization energy at 298.15 K (kcal/mol): -1944.258825384
Atomization enthalpy at 298.15 K (kcal/mol): -1955.520729407
Atomization free energy at 298.15 K (kcal/mol): -1799.221415196