Molecule SMILES: COC(C#CC)C(C)C
Rotational constants A, B, C (GHz): 2.06838, 1.00542, 0.77332
Dipole moment mu (Debye): 1.4315
Isotropic polarizability alpha (Bohr^3): 91.59
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1628.1715
Zero-point vibrational energy (Hartree): 0.20178
Internal energy at 0 K (Hartree): -388.266429
Internal energy at 298.15 K (Hartree): -388.254507
Enthalpy at 298.15 K (Hartree): -388.253563
Free energy at 298.15 K (Hartree): -388.304777
Heat capacity at 298.15 K (cal/mol K): 41.17
Atomization energy at 0 K (kcal/mol): -2148.4979446681
Atomization energy at 298.15 K (kcal/mol): -2161.4585155541
Atomization enthalpy at 298.15 K (kcal/mol): -2174.499407592
Atomization free energy at 298.15 K (kcal/mol): -1996.564838079