Molecule SMILES: CC(C)N1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.03633, 1.42508, 1.05155
Dipole moment mu (Debye): 1.0466
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1275.8053
Zero-point vibrational energy (Hartree): 0.190778
Internal energy at 0 K (Hartree): -367.15901
Internal energy at 298.15 K (Hartree): -367.148429
Enthalpy at 298.15 K (Hartree): -367.147485
Free energy at 298.15 K (Hartree): -367.194082
Heat capacity at 298.15 K (cal/mol K): 39.472
Atomization energy at 0 K (kcal/mol): -2069.163236816
Atomization energy at 298.15 K (kcal/mol): -2082.0767445271
Atomization enthalpy at 298.15 K (kcal/mol): -2094.52464056
Atomization free energy at 298.15 K (kcal/mol): -1921.807808382