Molecule SMILES: CC(C)C#CCN1CC1
Rotational constants A, B, C (GHz): 3.04294, 0.7454, 0.73141
Dipole moment mu (Debye): 1.6476
Isotropic polarizability alpha (Bohr^3): 91.36
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1730.3501
Zero-point vibrational energy (Hartree): 0.192606
Internal energy at 0 K (Hartree): -367.158399
Internal energy at 298.15 K (Hartree): -367.14792
Enthalpy at 298.15 K (Hartree): -367.146976
Free energy at 298.15 K (Hartree): -367.195266
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -2068.779828817
Atomization energy at 298.15 K (kcal/mol): -2081.7573424461
Atomization enthalpy at 298.15 K (kcal/mol): -2094.205238479
Atomization free energy at 298.15 K (kcal/mol): -1922.5507790381