Molecule SMILES: CC(C)CC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.27518, 1.12315, 0.95947
Dipole moment mu (Debye): 1.7431
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1387.0513
Zero-point vibrational energy (Hartree): 0.191905
Internal energy at 0 K (Hartree): -367.159088
Internal energy at 298.15 K (Hartree): -367.148815
Enthalpy at 298.15 K (Hartree): -367.147871
Free energy at 298.15 K (Hartree): -367.194158
Heat capacity at 298.15 K (cal/mol K): 38.788
Atomization energy at 0 K (kcal/mol): -2069.2121825181
Atomization energy at 298.15 K (kcal/mol): -2082.3189630011
Atomization enthalpy at 298.15 K (kcal/mol): -2094.766859034
Atomization free energy at 298.15 K (kcal/mol): -1921.8554990661