Molecule SMILES: CC12COC1(CN2)C#N
Rotational constants A, B, C (GHz): 2.35899, 1.51871, 1.45969
Dipole moment mu (Debye): 4.5227
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1016.4516
Zero-point vibrational energy (Hartree): 0.135732
Internal energy at 0 K (Hartree): -417.974346
Internal energy at 298.15 K (Hartree): -417.966039
Enthalpy at 298.15 K (Hartree): -417.965095
Free energy at 298.15 K (Hartree): -418.007216
Heat capacity at 298.15 K (cal/mol K): 31.069
Atomization energy at 0 K (kcal/mol): -1668.6901305611
Atomization energy at 298.15 K (kcal/mol): -1678.5865750001
Atomization enthalpy at 298.15 K (kcal/mol): -1688.069491008
Atomization free energy at 298.15 K (kcal/mol): -1552.8162011481