Molecule SMILES: CN1C(C)(C)C1(C)C#C
Rotational constants A, B, C (GHz): 2.06898, 1.42707, 1.18776
Dipole moment mu (Debye): 1.5755
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1223.563
Zero-point vibrational energy (Hartree): 0.189321
Internal energy at 0 K (Hartree): -367.157691
Internal energy at 298.15 K (Hartree): -367.146552
Enthalpy at 298.15 K (Hartree): -367.145608
Free energy at 298.15 K (Hartree): -367.192913
Heat capacity at 298.15 K (cal/mol K): 41.266
Atomization energy at 0 K (kcal/mol): -2068.335552445
Atomization energy at 298.15 K (kcal/mol): -2080.898910134
Atomization enthalpy at 298.15 K (kcal/mol): -2093.346806167
Atomization free energy at 298.15 K (kcal/mol): -1921.074250361