Molecule SMILES: CC12OCC1C2(C)C#N
Rotational constants A, B, C (GHz): 2.61696, 1.50381, 1.21316
Dipole moment mu (Debye): 3.281
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1080.2004
Zero-point vibrational energy (Hartree): 0.146285
Internal energy at 0 K (Hartree): -401.930317
Internal energy at 298.15 K (Hartree): -401.921467
Enthalpy at 298.15 K (Hartree): -401.920523
Free energy at 298.15 K (Hartree): -401.963375
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1789.6657081441
Atomization energy at 298.15 K (kcal/mol): -1800.110595449
Atomization enthalpy at 298.15 K (kcal/mol): -1810.186507462
Atomization free energy at 298.15 K (kcal/mol): -1667.532376456