Molecule SMILES: OCC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.63978, 1.24872, 1.01433
Dipole moment mu (Debye): 3.0407
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1189.8333
Zero-point vibrational energy (Hartree): 0.13638
Internal energy at 0 K (Hartree): -417.963938
Internal energy at 298.15 K (Hartree): -417.955336
Enthalpy at 298.15 K (Hartree): -417.954392
Free energy at 298.15 K (Hartree): -417.997594
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1662.159016889
Atomization energy at 298.15 K (kcal/mol): -1671.870346173
Atomization enthalpy at 298.15 K (kcal/mol): -1681.353262181
Atomization free energy at 298.15 K (kcal/mol): -1546.77830955