Molecule SMILES: CC12OCC1CC2C#N
Rotational constants A, B, C (GHz): 2.43366, 1.47843, 1.3543
Dipole moment mu (Debye): 5.3575
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1057.7462
Zero-point vibrational energy (Hartree): 0.147573
Internal energy at 0 K (Hartree): -401.937001
Internal energy at 298.15 K (Hartree): -401.928684
Enthalpy at 298.15 K (Hartree): -401.92774
Free energy at 298.15 K (Hartree): -401.970172
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1793.8599783001
Atomization energy at 298.15 K (kcal/mol): -1804.639327902
Atomization enthalpy at 298.15 K (kcal/mol): -1814.715239915
Atomization free energy at 298.15 K (kcal/mol): -1671.797555129