Molecule SMILES: CC(C)(C)C1NC1C#C
Rotational constants A, B, C (GHz): 2.51879, 1.21487, 1.048
Dipole moment mu (Debye): 1.5564
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1280.9683
Zero-point vibrational energy (Hartree): 0.191369
Internal energy at 0 K (Hartree): -367.158614
Internal energy at 298.15 K (Hartree): -367.148279
Enthalpy at 298.15 K (Hartree): -367.147335
Free energy at 298.15 K (Hartree): -367.193385
Heat capacity at 298.15 K (cal/mol K): 39.547
Atomization energy at 0 K (kcal/mol): -2068.914743252
Atomization energy at 298.15 K (kcal/mol): -2081.9826181771
Atomization enthalpy at 298.15 K (kcal/mol): -2094.43051421
Atomization free energy at 298.15 K (kcal/mol): -1921.370434609