Molecule SMILES: OCC12CCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.56043, 1.33103, 1.0136
Dipole moment mu (Debye): 1.6931
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1190.5959
Zero-point vibrational energy (Hartree): 0.133632
Internal energy at 0 K (Hartree): -421.750838
Internal energy at 298.15 K (Hartree): -421.742006
Enthalpy at 298.15 K (Hartree): -421.741062
Free energy at 298.15 K (Hartree): -421.784581
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1689.3119588281
Atomization energy at 298.15 K (kcal/mol): -1698.8795885511
Atomization enthalpy at 298.15 K (kcal/mol): -1708.362504559
Atomization free energy at 298.15 K (kcal/mol): -1574.3460349381