Molecule SMILES: CC1(CN1CCC#C)C
Rotational constants A, B, C (GHz): 4.22964, 0.70443, 0.66719
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1763.1966
Zero-point vibrational energy (Hartree): 0.190842
Internal energy at 0 K (Hartree): -367.15817
Internal energy at 298.15 K (Hartree): -367.147581
Enthalpy at 298.15 K (Hartree): -367.146637
Free energy at 298.15 K (Hartree): -367.193992
Heat capacity at 298.15 K (cal/mol K): 39.105
Atomization energy at 0 K (kcal/mol): -2068.636129256
Atomization energy at 298.15 K (kcal/mol): -2081.5446168951
Atomization enthalpy at 298.15 K (kcal/mol): -2093.992512928
Atomization free energy at 298.15 K (kcal/mol): -1921.751332572