Molecule SMILES: C#CCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.03564, 1.14278, 1.02572
Dipole moment mu (Debye): 0.7196
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1169.9388
Zero-point vibrational energy (Hartree): 0.13473
Internal energy at 0 K (Hartree): -421.764622
Internal energy at 298.15 K (Hartree): -421.75644
Enthalpy at 298.15 K (Hartree): -421.755496
Free energy at 298.15 K (Hartree): -421.797582
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1697.961542884
Atomization energy at 298.15 K (kcal/mol): -1707.9370534571
Atomization enthalpy at 298.15 K (kcal/mol): -1717.419969465
Atomization free energy at 298.15 K (kcal/mol): -1582.504279447