Molecule SMILES: CC12C3OC1C(C#N)C23
Rotational constants A, B, C (GHz): 2.86014, 1.5308, 1.22608
Dipole moment mu (Debye): 3.3517
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1026.4148
Zero-point vibrational energy (Hartree): 0.124309
Internal energy at 0 K (Hartree): -400.695678
Internal energy at 298.15 K (Hartree): -400.688141
Enthalpy at 298.15 K (Hartree): -400.687197
Free energy at 298.15 K (Hartree): -400.727757
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1642.7702438071
Atomization energy at 298.15 K (kcal/mol): -1652.261944941
Atomization enthalpy at 298.15 K (kcal/mol): -1661.151864944
Atomization free energy at 298.15 K (kcal/mol): -1533.39354258