Molecule SMILES: CCC1(C)OC1C#N
Rotational constants A, B, C (GHz): 3.16534, 1.51519, 1.21468
Dipole moment mu (Debye): 4.028
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1038.2404
Zero-point vibrational energy (Hartree): 0.140011
Internal energy at 0 K (Hartree): -363.865771
Internal energy at 298.15 K (Hartree): -363.856954
Enthalpy at 298.15 K (Hartree): -363.856009
Free energy at 298.15 K (Hartree): -363.899276
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1653.010563178
Atomization energy at 298.15 K (kcal/mol): -1662.586978027
Atomization enthalpy at 298.15 K (kcal/mol): -1672.069894035
Atomization free energy at 298.15 K (kcal/mol): -1540.284846418