Molecule SMILES: N#CC1=C2COC2CC1
Rotational constants A, B, C (GHz): 3.01348, 1.37816, 1.00408
Dipole moment mu (Debye): 3.4135
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1135.063
Zero-point vibrational energy (Hartree): 0.125866
Internal energy at 0 K (Hartree): -400.733618
Internal energy at 298.15 K (Hartree): -400.726184
Enthalpy at 298.15 K (Hartree): -400.72524
Free energy at 298.15 K (Hartree): -400.765817
Heat capacity at 298.15 K (cal/mol K): 28.021
Atomization energy at 0 K (kcal/mol): -1666.577935267
Atomization energy at 298.15 K (kcal/mol): -1676.134269828
Atomization enthalpy at 298.15 K (kcal/mol): -1685.024189831
Atomization free energy at 298.15 K (kcal/mol): -1557.27653512