Molecule SMILES: CC#CC(C)CN1CC1
Rotational constants A, B, C (GHz): 4.01389, 0.67419, 0.60898
Dipole moment mu (Debye): 1.1078
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1899.4892
Zero-point vibrational energy (Hartree): 0.192064
Internal energy at 0 K (Hartree): -367.160304
Internal energy at 298.15 K (Hartree): -367.149496
Enthalpy at 298.15 K (Hartree): -367.148552
Free energy at 298.15 K (Hartree): -367.198318
Heat capacity at 298.15 K (cal/mol K): 37.91
Atomization energy at 0 K (kcal/mol): -2069.9752334621
Atomization energy at 298.15 K (kcal/mol): -2082.7462966301
Atomization enthalpy at 298.15 K (kcal/mol): -2095.194192663
Atomization free energy at 298.15 K (kcal/mol): -1924.4659365061