Molecule SMILES: CCC1OC2CC12C#N
Rotational constants A, B, C (GHz): 2.81698, 1.18586, 0.96968
Dipole moment mu (Debye): 3.109
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1260.0066
Zero-point vibrational energy (Hartree): 0.147068
Internal energy at 0 K (Hartree): -401.92729
Internal energy at 298.15 K (Hartree): -401.918667
Enthalpy at 298.15 K (Hartree): -401.917723
Free energy at 298.15 K (Hartree): -401.960798
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1787.7662384011
Atomization energy at 298.15 K (kcal/mol): -1798.3535702491
Atomization enthalpy at 298.15 K (kcal/mol): -1808.429482262
Atomization free energy at 298.15 K (kcal/mol): -1665.915285763