Molecule SMILES: CC(C)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.7452, 1.80481, 1.32985
Dipole moment mu (Debye): 2.011
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1004.2524
Zero-point vibrational energy (Hartree): 0.163585
Internal energy at 0 K (Hartree): -327.868229
Internal energy at 298.15 K (Hartree): -327.859264
Enthalpy at 298.15 K (Hartree): -327.85832
Free energy at 298.15 K (Hartree): -327.901272
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1790.886213149
Atomization energy at 298.15 K (kcal/mol): -1802.1474896631
Atomization enthalpy at 298.15 K (kcal/mol): -1812.81702519
Atomization free energy at 298.15 K (kcal/mol): -1664.7556491311