Molecule SMILES: CC1(O)C2OCC12C#N
Rotational constants A, B, C (GHz): 2.29109, 1.68654, 1.2035
Dipole moment mu (Debye): 2.9861
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1042.682
Zero-point vibrational energy (Hartree): 0.122652
Internal energy at 0 K (Hartree): -437.849875
Internal energy at 298.15 K (Hartree): -437.84136
Enthalpy at 298.15 K (Hartree): -437.840416
Free energy at 298.15 K (Hartree): -437.882684
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1602.8543963171
Atomization energy at 298.15 K (kcal/mol): -1611.73176614
Atomization enthalpy at 298.15 K (kcal/mol): -1620.621686143
Atomization free energy at 298.15 K (kcal/mol): -1493.679752988