Molecule SMILES: C#CC1CC=CCO1
Rotational constants A, B, C (GHz): 4.83557, 1.52049, 1.20549
Dipole moment mu (Debye): 1.4397
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 975.3394
Zero-point vibrational energy (Hartree): 0.13043
Internal energy at 0 K (Hartree): -346.56917
Internal energy at 298.15 K (Hartree): -346.561847
Enthalpy at 298.15 K (Hartree): -346.560902
Free energy at 298.15 K (Hartree): -346.600592
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1615.837557527
Atomization energy at 298.15 K (kcal/mol): -1625.4635455871
Atomization enthalpy at 298.15 K (kcal/mol): -1634.35346559
Atomization free energy at 298.15 K (kcal/mol): -1508.7983273251