Molecule SMILES: CCC1(C)OC1CC#N
Rotational constants A, B, C (GHz): 3.43522, 0.84261, 0.76422
Dipole moment mu (Debye): 5.1547
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1548.2915
Zero-point vibrational energy (Hartree): 0.168444
Internal energy at 0 K (Hartree): -403.156151
Internal energy at 298.15 K (Hartree): -403.145939
Enthalpy at 298.15 K (Hartree): -403.144995
Free energy at 298.15 K (Hartree): -403.192273
Heat capacity at 298.15 K (cal/mol K): 36.37
Atomization energy at 0 K (kcal/mol): -1931.0359557361
Atomization energy at 298.15 K (kcal/mol): -1942.403281271
Atomization enthalpy at 298.15 K (kcal/mol): -1953.665185294
Atomization free energy at 298.15 K (kcal/mol): -1797.454349852