Molecule SMILES: CC(C)C1CN1CC#C
Rotational constants A, B, C (GHz): 2.39838, 1.14631, 0.84928
Dipole moment mu (Debye): 1.4166
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1426.9924
Zero-point vibrational energy (Hartree): 0.191345
Internal energy at 0 K (Hartree): -367.147936
Internal energy at 298.15 K (Hartree): -367.137597
Enthalpy at 298.15 K (Hartree): -367.136653
Free energy at 298.15 K (Hartree): -367.183283
Heat capacity at 298.15 K (cal/mol K): 38.581
Atomization energy at 0 K (kcal/mol): -2062.2142021501
Atomization energy at 298.15 K (kcal/mol): -2075.2795670391
Atomization enthalpy at 298.15 K (kcal/mol): -2087.727463072
Atomization free energy at 298.15 K (kcal/mol): -1915.0313386911