Molecule SMILES: C1OCC#CC=CC=C1
Rotational constants A, B, C (GHz): 2.72605, 1.60946, 1.08387
Dipole moment mu (Debye): 1.1488
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1089.9221
Zero-point vibrational energy (Hartree): 0.137336
Internal energy at 0 K (Hartree): -384.642332
Internal energy at 298.15 K (Hartree): -384.634508
Enthalpy at 298.15 K (Hartree): -384.633564
Free energy at 298.15 K (Hartree): -384.674504
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1757.8993200371
Atomization energy at 298.15 K (kcal/mol): -1768.1001063411
Atomization enthalpy at 298.15 K (kcal/mol): -1777.583022349
Atomization free energy at 298.15 K (kcal/mol): -1642.20360318