Molecule SMILES: CC(C)CN1CC1C#C
Rotational constants A, B, C (GHz): 2.95421, 0.89144, 0.7663
Dipole moment mu (Debye): 0.8622
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1579.8557
Zero-point vibrational energy (Hartree): 0.191372
Internal energy at 0 K (Hartree): -367.154494
Internal energy at 298.15 K (Hartree): -367.144101
Enthalpy at 298.15 K (Hartree): -367.143157
Free energy at 298.15 K (Hartree): -367.190262
Heat capacity at 298.15 K (cal/mol K): 38.499
Atomization energy at 0 K (kcal/mol): -2066.329406172
Atomization energy at 298.15 K (kcal/mol): -2079.360885575
Atomization enthalpy at 298.15 K (kcal/mol): -2091.808781608
Atomization free energy at 298.15 K (kcal/mol): -1919.4107240021