Molecule SMILES: CCC#CC1COC=N1
Rotational constants A, B, C (GHz): 5.32435, 0.66612, 0.63783
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1791.2222
Zero-point vibrational energy (Hartree): 0.147822
Internal energy at 0 K (Hartree): -401.935534
Internal energy at 298.15 K (Hartree): -401.926274
Enthalpy at 298.15 K (Hartree): -401.92533
Free energy at 298.15 K (Hartree): -401.972685
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1792.9394225971
Atomization energy at 298.15 K (kcal/mol): -1803.1270312121
Atomization enthalpy at 298.15 K (kcal/mol): -1813.202943225
Atomization free energy at 298.15 K (kcal/mol): -1673.3744852461