Molecule SMILES: OC12CC1OCC2C#N
Rotational constants A, B, C (GHz): 2.46066, 1.5911, 1.18682
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1039.5183
Zero-point vibrational energy (Hartree): 0.124655
Internal energy at 0 K (Hartree): -437.876078
Internal energy at 298.15 K (Hartree): -437.86823
Enthalpy at 298.15 K (Hartree): -437.867285
Free energy at 298.15 K (Hartree): -437.908405
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1619.2970146441
Atomization energy at 298.15 K (kcal/mol): -1628.59293297
Atomization enthalpy at 298.15 K (kcal/mol): -1637.482225464
Atomization free energy at 298.15 K (kcal/mol): -1509.8199119771