Molecule SMILES: CCC(C#CC)N1CC1
Rotational constants A, B, C (GHz): 2.26775, 0.99675, 0.72229
Dipole moment mu (Debye): 0.9949
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1643.2485
Zero-point vibrational energy (Hartree): 0.191678
Internal energy at 0 K (Hartree): -367.159123
Internal energy at 298.15 K (Hartree): -367.148253
Enthalpy at 298.15 K (Hartree): -367.147309
Free energy at 298.15 K (Hartree): -367.196951
Heat capacity at 298.15 K (cal/mol K): 38.145
Atomization energy at 0 K (kcal/mol): -2069.2341453331
Atomization energy at 298.15 K (kcal/mol): -2081.9663029431
Atomization enthalpy at 298.15 K (kcal/mol): -2094.414198976
Atomization free energy at 298.15 K (kcal/mol): -1923.6081317031